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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:41:03 UTC

Update Date

2021-09-26 22:58:37 UTC

HMDB ID

HMDB0248381

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide

Description

N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide, also known as analogue 4, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N(2)-(2,4-dichlorophenyl)-n-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112103412D          

 36 39  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4 21  1  0  0  0  0
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  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END

HMDB0248381
     RDKit          3D
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.6419   -3.3480    1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.9237    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -1.2953    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -0.6296    0.5519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.6626    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    1.3198    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579    2.5813    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    3.1617   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    4.7355   -0.8541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.5186   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    1.2651   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.4245   -2.1052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -2.3778    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -1.3828    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    0.0408    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.9456    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.6097   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.5210   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.1750   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.1514   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -0.7546   -2.7174 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5303    0.3996   -3.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.6983   -3.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -1.5149   -1.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -0.7551   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    0.4171   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    1.1804    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.7054    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    1.6170    3.0831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -0.4659    1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -1.2103    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -2.7160    1.0446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.0930   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.7381   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.6886    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -2.9134    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   -1.6725    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -1.1597    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -1.0800   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    0.8314    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5953    3.0850    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.9816   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -3.3096    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -1.6161    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    0.5022    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.9880    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    2.5802   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.9166   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -2.5268   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    0.7974   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764    2.0829    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.8681    2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.1568   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 20 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 11  5  1  0
 35 14  1  0
 34 17  1  0
 31 25  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 30 52  1  0
 33 53  1  0
M  END


  Mrv1652309112103412D          

 36 39  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
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 14 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248381

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(NCC(=O)NC2C=CC3=C(C=C(C=C3)S(=O)(=O)NC3=C(Cl)C=C(Cl)C=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H17Cl4N3O4S/c25-14-3-7-20(18(27)9-14)29-12-23(32)30-22-6-2-13-1-5-16(11-17(13)24(22)33)36(34,35)31-21-8-4-15(26)10-19(21)28/h1-11,22,29,31H,12H2,(H,30,32)

> <INCHI_KEY>
VHWBWHBJEXGPNM-UHFFFAOYSA-N

> <FORMULA>
C24H17Cl4N3O4S

> <MOLECULAR_WEIGHT>
585.28

> <EXACT_MASS>
582.969388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
53.256091856820944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,4-dichlorophenyl)amino]-N-{7-[(2,4-dichlorophenyl)sulfamoyl]-1-oxo-1,2-dihydronaphthalen-2-yl}acetamide

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.049906312666667

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.23082935850694

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.452237809665176

> <JCHEM_PKA_STRONGEST_BASIC>
1.045122670425776

> <JCHEM_POLAR_SURFACE_AREA>
104.37

> <JCHEM_REFRACTIVITY>
143.62689999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
analogue 4

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248381
     RDKit          3D
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.6419   -3.3480    1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.9237    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -1.2953    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -0.6296    0.5519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.6626    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    1.3198    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579    2.5813    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    3.1617   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    4.7355   -0.8541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.5186   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    1.2651   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.4245   -2.1052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -2.3778    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -1.3828    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    0.0408    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.9456    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.6097   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.5210   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.1750   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.1514   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -0.7546   -2.7174 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5303    0.3996   -3.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.6983   -3.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -1.5149   -1.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -0.7551   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    0.4171   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    1.1804    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.7054    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    1.6170    3.0831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -0.4659    1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -1.2103    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -2.7160    1.0446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.0930   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.7381   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.6886    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -2.9134    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   -1.6725    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -1.1597    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -1.0800   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    0.8314    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5953    3.0850    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.9816   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -3.3096    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -1.6161    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    0.5022    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.9880    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    2.5802   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.9166   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -2.5268   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    0.7974   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764    2.0829    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.8681    2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.1568   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 20 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 11  5  1  0
 35 14  1  0
 34 17  1  0
 31 25  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 30 52  1  0
 33 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       5.335  -0.000   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      12.003  -2.310   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0       9.336   2.310   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35 Cl   UNK     0     -12.003   2.310   0.000  0.00  0.00          Cl+0
HETATM   36 Cl   UNK     0      -9.336  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20   14                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    1   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   30                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0248381
HETATM    1  O1  UNL     1      -4.642  -3.348   1.488  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.645  -2.924   1.280  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.358  -1.295   1.761  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.077  -0.630   0.552  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.611   0.663   0.245  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.433   1.320   1.143  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.958   2.581   0.810  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.664   3.162  -0.388  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -6.301   4.736  -0.854  1.00  0.00          CL  
HETATM   10  C7  UNL     1      -4.842   2.519  -1.299  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.330   1.265  -0.952  1.00  0.00           C  
HETATM   12 CL2  UNL     1      -3.284   0.424  -2.105  1.00  0.00          CL  
HETATM   13  N2  UNL     1      -2.382  -2.378   1.020  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.463  -1.383   1.098  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.636   0.041   1.207  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.878   0.946   0.594  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.247   0.610  -0.260  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.044   1.521  -0.889  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.135   1.175  -1.679  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.434  -0.151  -1.843  1.00  0.00           C  
HETATM   21  S1  UNL     1       3.839  -0.755  -2.717  1.00  0.00           S  
HETATM   22  O2  UNL     1       4.530   0.400  -3.335  1.00  0.00           O  
HETATM   23  O3  UNL     1       3.386  -1.698  -3.762  1.00  0.00           O  
HETATM   24  N3  UNL     1       4.815  -1.515  -1.516  1.00  0.00           N  
HETATM   25  C16 UNL     1       5.309  -0.755  -0.462  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.968   0.417  -0.647  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.465   1.180   0.407  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.261   0.705   1.671  1.00  0.00           C  
HETATM   29 CL3  UNL     1       6.859   1.617   3.083  1.00  0.00          CL  
HETATM   30  C20 UNL     1       5.605  -0.466   1.934  1.00  0.00           C  
HETATM   31  C21 UNL     1       5.122  -1.210   0.851  1.00  0.00           C  
HETATM   32 CL4  UNL     1       4.266  -2.716   1.045  1.00  0.00          CL  
HETATM   33  C22 UNL     1       1.642  -1.093  -1.218  1.00  0.00           C  
HETATM   34  C23 UNL     1       0.569  -0.738  -0.441  1.00  0.00           C  
HETATM   35  C24 UNL     1      -0.252  -1.689   0.247  1.00  0.00           C  
HETATM   36  O4  UNL     1       0.076  -2.913   0.125  1.00  0.00           O  
HETATM   37  H1  UNL     1      -5.321  -1.672   1.933  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.733  -1.160   2.583  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.504  -1.080  -0.214  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.639   0.831   2.083  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.595   3.085   1.500  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.618   2.982  -2.242  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.883  -3.310   0.396  1.00  0.00           H  
HETATM   44  H8  UNL     1      -0.941  -1.616   2.204  1.00  0.00           H  
HETATM   45  H9  UNL     1      -2.385   0.502   1.924  1.00  0.00           H  
HETATM   46  H10 UNL     1      -1.129   1.988   0.749  1.00  0.00           H  
HETATM   47  H11 UNL     1       0.776   2.580  -0.744  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.758   1.917  -2.168  1.00  0.00           H  
HETATM   49  H13 UNL     1       5.016  -2.527  -1.597  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.135   0.797  -1.657  1.00  0.00           H  
HETATM   51  H15 UNL     1       6.976   2.083   0.191  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.423  -0.868   2.924  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.844  -2.157  -1.318  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   37   38
CONECT    4    5   39
CONECT    5    6    6   11
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   10
CONECT   10   11   11   42
CONECT   11   12
CONECT   13   14   43
CONECT   14   15   35   44
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   18   34
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   21   33
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   25   49
CONECT   25   26   26   31
CONECT   26   27   50
CONECT   27   28   28   51
CONECT   28   29   30
CONECT   30   31   31   52
CONECT   31   32
CONECT   33   34   34   53
CONECT   34   35
CONECT   35   36   36
END

HMDB0248381
     RDKit          3D
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.6419   -3.3480    1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.9237    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -1.2953    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -0.6296    0.5519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.6626    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    1.3198    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579    2.5813    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    3.1617   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    4.7355   -0.8541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.5186   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    1.2651   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.4245   -2.1052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -2.3778    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -1.3828    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    0.0408    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.9456    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.6097   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.5210   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.1750   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.1514   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -0.7546   -2.7174 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5303    0.3996   -3.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.6983   -3.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -1.5149   -1.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -0.7551   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    0.4171   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    1.1804    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.7054    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    1.6170    3.0831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -0.4659    1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -1.2103    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -2.7160    1.0446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.0930   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.7381   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.6886    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -2.9134    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   -1.6725    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -1.1597    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -1.0800   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    0.8314    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5953    3.0850    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.9816   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -3.3096    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -1.6161    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    0.5022    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.9880    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    2.5802   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.9166   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -2.5268   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    0.7974   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764    2.0829    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.8681    2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.1568   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 20 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 11  5  1  0
 35 14  1  0
 34 17  1  0
 31 25  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 30 52  1  0
 33 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Analogue 4	ChEBI
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulphonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide	Generator

Chemical Formula

C₂₄H₁₇Cl₄N₃O₄S

Average Molecular Weight

585.28

Monoisotopic Molecular Weight

582.969388

IUPAC Name

2-[(2,4-dichlorophenyl)amino]-N-{7-[(2,4-dichlorophenyl)sulfamoyl]-1-oxo-1,2-dihydronaphthalen-2-yl}acetamide

Traditional Name

analogue 4

CAS Registry Number

Not Available

SMILES

ClC1=CC(Cl)=C(NCC(=O)NC2C=CC3=C(C=C(C=C3)S(=O)(=O)NC3=C(Cl)C=C(Cl)C=C3)C2=O)C=C1

InChI Identifier

InChI=1S/C24H17Cl4N3O4S/c25-14-3-7-20(18(27)9-14)29-12-23(32)30-22-6-2-13-1-5-16(11-17(13)24(22)33)36(34,35)31-21-8-4-15(26)10-19(21)28/h1-11,22,29,31H,12H2,(H,30,32)

InChI Key

VHWBWHBJEXGPNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Naphthalene
Sulfanilide
1,3-dichlorobenzene
Aryl ketone
Phenylalkylamine
Aniline or substituted anilines
Aryl alkyl ketone
Chlorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
Organosulfonic acid amide
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Secondary carboxylic acid amide
Carboxamide group
Ketone
Secondary amine
Hydrocarbon derivative
Organopnictogen compound
Organohalogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

sulfonamide (CHEBI:59061 )
dichlorobenzene (CHEBI:59061 )
naphthalenone (CHEBI:59061 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.44	ALOGPS
logP	5.05	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	1.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.63 m³·mol⁻¹	ChemAxon
Polarizability	53.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	220.198	30932474
DeepCCS	[M-H]-	217.803	30932474
DeepCCS	[M-2H]-	250.688	30932474
DeepCCS	[M+Na]+	226.111	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide	ClC1=CC(Cl)=C(NCC(=O)NC2C=CC3=C(C=C(C=C3)S(=O)(=O)NC3=C(Cl)C=C(Cl)C=C3)C2=O)C=C1	6979.1	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide	ClC1=CC(Cl)=C(NCC(=O)NC2C=CC3=C(C=C(C=C3)S(=O)(=O)NC3=C(Cl)C=C(Cl)C=C3)C2=O)C=C1	4189.9	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide	ClC1=CC(Cl)=C(NCC(=O)NC2C=CC3=C(C=C(C=C3)S(=O)(=O)NC3=C(Cl)C=C(Cl)C=C3)C2=O)C=C1	4834.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #1	C[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	4685.7	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #1	C[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	4687.8	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #1	C[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	6291.8	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O	4744.8	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O	4531.5	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O	6332.0	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)S(=O)(=O)C1=CC=C2C=CC(NC(=O)CNC3=CC=C(Cl)C=C3Cl)C(=O)C2=C1	4656.2	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)S(=O)(=O)C1=CC=C2C=CC(NC(=O)CNC3=CC=C(Cl)C=C3Cl)C(=O)C2=C1	4671.4	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)S(=O)(=O)C1=CC=C2C=CC(NC(=O)CNC3=CC=C(Cl)C=C3Cl)C(=O)C2=C1	6382.1	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)[Si](C)(C)C)C1=CC=C(Cl)C=C1Cl	4468.0	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)[Si](C)(C)C)C1=CC=C(Cl)C=C1Cl	4552.0	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #1	C[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)[Si](C)(C)C)C1=CC=C(Cl)C=C1Cl	5862.0	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #2	C[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	4434.0	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #2	C[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	4745.9	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #2	C[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	5929.3	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O	4485.0	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O	4604.5	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O	5960.7	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,3TMS,isomer #1	C[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O)[Si](C)(C)C)C1=CC=C(Cl)C=C1Cl	4328.2	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,3TMS,isomer #1	C[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O)[Si](C)(C)C)C1=CC=C(Cl)C=C1Cl	4683.5	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,3TMS,isomer #1	C[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C)C=C2C1=O)[Si](C)(C)C)C1=CC=C(Cl)C=C1Cl	5577.2	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	4913.9	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	4899.9	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	6236.2	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O	4952.7	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O	4759.2	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O	6233.6	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)S(=O)(=O)C1=CC=C2C=CC(NC(=O)CNC3=CC=C(Cl)C=C3Cl)C(=O)C2=C1	4921.3	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)S(=O)(=O)C1=CC=C2C=CC(NC(=O)CNC3=CC=C(Cl)C=C3Cl)C(=O)C2=C1	4908.5	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)S(=O)(=O)C1=CC=C2C=CC(NC(=O)CNC3=CC=C(Cl)C=C3Cl)C(=O)C2=C1	6296.6	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1Cl	4922.8	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1Cl	5015.3	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)N(C1C=CC2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3Cl)C=C2C1=O)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1Cl	5782.4	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C(C)(C)C)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	4910.3	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C(C)(C)C)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	5193.2	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)NC1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C(C)(C)C)C=C2C1=O)C1=CC=C(Cl)C=C1Cl	5849.9	Standard polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C(C)(C)C)C=C2C1=O	4949.5	Semi standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C(C)(C)C)C=C2C1=O	5090.1	Standard non polar	33892256
N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CNC1=CC=C(Cl)C=C1Cl)C1C=CC2=CC=C(S(=O)(=O)N(C3=CC=C(Cl)C=C3Cl)[Si](C)(C)C(C)(C)C)C=C2C1=O	5846.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide 10V, Positive-QTOF	splash10-001i-0040090000-19d39dd2a98dffc4b19f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide 20V, Positive-QTOF	splash10-030r-0529140000-c97a8fa68e0447a06dcb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide 40V, Positive-QTOF	splash10-00dr-1901010000-c0f8d29aa243964745c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide 10V, Negative-QTOF	splash10-001i-0020090000-4f704c3a5c718b2c92fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide 20V, Negative-QTOF	splash10-001i-9105360000-4e0f47fc45ea8e86f17f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide 40V, Negative-QTOF	splash10-053r-9302000000-7237a4dab8517e657e7a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

346064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

390408

PDB ID

Not Available

ChEBI ID

59061

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide (HMDB0248381)

MOL for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

3D MOL for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

3D SDF for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

3D-SDF for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

PDB for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

3D PDB for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

SMILES for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

INCHI for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

Structure for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

3D Structure for HMDB0248381 (N(2)-(2,4-Dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra