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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:48:32 UTC

Update Date

2021-09-26 23:00:03 UTC

HMDB ID

HMDB0249304

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-

Description

2-methyl-N-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonyl}propane-2-carbamimidic acid belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review very few articles have been published on 2-methyl-N-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonyl}propane-2-carbamimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonamide, n-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro- 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


  Mrv1652309112105482D          

 28 29  0  0  0  0            999 V2000
    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END

HMDB0249304
     RDKit          3D
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl...
 50 51  0  0  0  0  0  0  0  0999 V2000
   -7.1575    3.4721   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9171    2.6872   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527    2.7989    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.0711    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.1856    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.4920    0.5818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.7951    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -1.6875   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.9572   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -3.3364   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -4.6368   -0.9003 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.3998   -4.9992   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -5.5229   -1.4367 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2807   -2.4258    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -1.1695    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -0.0397    1.0743 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0336    0.2038    2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.2458    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.8213    1.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.1786    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.9394   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.7384    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -0.0689   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.1805   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    1.2773    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243   -0.9129    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    1.1003   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962    1.8260   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430    3.2750   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    4.5714   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976    3.2071    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    3.4771    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    2.1522    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.0506    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -1.4346   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -3.6596   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -2.7852    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -1.7361    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -1.6642    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888   -0.5924   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.1397   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    0.2985   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    1.6117    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    1.9926    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    1.1363    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -1.5387    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -1.6141   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -0.2704   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.4702   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    1.7229   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
 15  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 14 37  1  0
 19 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  CHG  2  11   1  13  -1
M  END


  Mrv1652309112105482D          

 28 29  0  0  0  0            999 V2000
    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
HMDB0249304

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)S(=O)(=O)NC(=O)NC(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)

> <INCHI_KEY>
SILRUCMXYIKULW-UHFFFAOYSA-N

> <FORMULA>
C18H22N4O5S

> <MOLECULAR_WEIGHT>
406.46

> <EXACT_MASS>
406.131090998

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06909019960119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-tert-butyl-1-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonyl}urea

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.4053064250000005

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.002493871181422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.26335128225565

> <JCHEM_PKA_STRONGEST_BASIC>
-6.23374080602069

> <JCHEM_POLAR_SURFACE_AREA>
130.44

> <JCHEM_REFRACTIVITY>
105.0087

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-tert-butyl-1-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonyl}urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249304
     RDKit          3D
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl...
 50 51  0  0  0  0  0  0  0  0999 V2000
   -7.1575    3.4721   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9171    2.6872   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527    2.7989    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.0711    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.1856    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.4920    0.5818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.7951    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -1.6875   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.9572   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -3.3364   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -4.6368   -0.9003 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.3998   -4.9992   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -5.5229   -1.4367 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2807   -2.4258    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -1.1695    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -0.0397    1.0743 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0336    0.2038    2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.2458    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.8213    1.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.1786    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.9394   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.7384    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -0.0689   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.1805   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    1.2773    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243   -0.9129    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    1.1003   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962    1.8260   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430    3.2750   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    4.5714   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976    3.2071    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    3.4771    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    2.1522    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.0506    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -1.4346   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -3.6596   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -2.7852    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -1.7361    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -1.6642    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888   -0.5924   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.1397   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    0.2985   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    1.6117    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    1.9926    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    1.1363    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -1.5387    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -1.6141   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -0.2704   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.4702   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    1.7229   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
 15  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 14 37  1  0
 19 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  CHG  2  11   1  13  -1
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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+1
HETATM   16  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O-1
HETATM   18  S   UNK     0       4.001 -10.010   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       3.231 -11.344   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.771  -8.676   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.335 -10.780   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.106 -11.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.566  -8.676   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0249304
HETATM    1  C1  UNL     1      -7.158   3.472  -0.494  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.917   2.687  -0.212  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.253   2.799   0.994  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.112   2.071   1.240  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.561   1.186   0.300  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.360   0.492   0.582  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.990  -0.795   0.182  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.903  -1.687  -0.358  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.481  -2.957  -0.712  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.162  -3.336  -0.528  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.778  -4.637  -0.900  1.00  0.00           N1+
HETATM   12  O1  UNL     1       0.400  -4.999  -0.740  1.00  0.00           O  
HETATM   13  O2  UNL     1      -1.667  -5.523  -1.437  1.00  0.00           O1-
HETATM   14  C10 UNL     1      -0.281  -2.426   0.014  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.649  -1.169   0.374  1.00  0.00           C  
HETATM   16  S1  UNL     1       0.493  -0.040   1.074  1.00  0.00           S  
HETATM   17  O3  UNL     1       0.034   0.204   2.499  1.00  0.00           O  
HETATM   18  O4  UNL     1       0.552   1.246   0.338  1.00  0.00           O  
HETATM   19  N3  UNL     1       2.045  -0.821   1.104  1.00  0.00           N  
HETATM   20  C12 UNL     1       3.150  -0.179   0.501  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.003   0.939  -0.047  1.00  0.00           O  
HETATM   22  N4  UNL     1       4.456  -0.738   0.478  1.00  0.00           N  
HETATM   23  C13 UNL     1       5.577  -0.069  -0.140  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.367   0.181  -1.603  1.00  0.00           C  
HETATM   25  C15 UNL     1       5.799   1.277   0.536  1.00  0.00           C  
HETATM   26  C16 UNL     1       6.824  -0.913   0.002  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.249   1.100  -0.890  1.00  0.00           C  
HETATM   28  C18 UNL     1      -5.396   1.826  -1.149  1.00  0.00           C  
HETATM   29  H1  UNL     1      -7.443   3.275  -1.541  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.924   4.571  -0.449  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.998   3.207   0.152  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.672   3.477   1.717  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.591   2.152   2.171  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.674   1.051   1.177  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.965  -1.435  -0.499  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.209  -3.660  -1.141  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.756  -2.785   0.137  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.135  -1.736   1.558  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.621  -1.664   0.921  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.889  -0.592  -2.215  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.868   1.140  -1.862  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.303   0.298  -1.887  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.817   1.612   0.255  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.083   1.993   0.089  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.663   1.136   1.627  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.804  -1.539   0.904  1.00  0.00           H  
HETATM   47  H19 UNL     1       6.829  -1.614  -0.866  1.00  0.00           H  
HETATM   48  H20 UNL     1       7.738  -0.270  -0.076  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.899   0.470  -1.695  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.912   1.723  -2.115  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   27
CONECT    6    7   34
CONECT    7    8    8   15
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   14   15   15   37
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   20   38
CONECT   20   21   21   22
CONECT   22   23   39
CONECT   23   24   25   26
CONECT   24   40   41   42
CONECT   25   43   44   45
CONECT   26   46   47   48
CONECT   27   28   28   49
CONECT   28   50
END

HMDB0249304
     RDKit          3D
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl...
 50 51  0  0  0  0  0  0  0  0999 V2000
   -7.1575    3.4721   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9171    2.6872   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527    2.7989    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.0711    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.1856    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.4920    0.5818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.7951    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -1.6875   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.9572   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -3.3364   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -4.6368   -0.9003 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.3998   -4.9992   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -5.5229   -1.4367 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2807   -2.4258    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -1.1695    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -0.0397    1.0743 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0336    0.2038    2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.2458    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.8213    1.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.1786    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.9394   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.7384    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -0.0689   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.1805   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    1.2773    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243   -0.9129    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    1.1003   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962    1.8260   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430    3.2750   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    4.5714   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976    3.2071    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    3.4771    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    2.1522    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.0506    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -1.4346   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -3.6596   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -2.7852    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -1.7361    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -1.6642    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888   -0.5924   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.1397   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    0.2985   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    1.6117    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    1.9926    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    1.1363    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -1.5387    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -1.6141   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -0.2704   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.4702   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    1.7229   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
 15  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 14 37  1  0
 19 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  CHG  2  11   1  13  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-N-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonyl}propane-2-carbamimidate	Generator
2-Methyl-N-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulphonyl}propane-2-carbamimidate	Generator
2-Methyl-N-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulphonyl}propane-2-carbamimidic acid	Generator
N-Terbutyl-n'-(2-(4'-methylphenylamino)-5-nitrobenzenesulfonyl)urea	MeSH
BM573 CPD	MeSH

Chemical Formula

C₁₈H₂₂N₄O₅S

Average Molecular Weight

406.46

Monoisotopic Molecular Weight

406.131090998

IUPAC Name

3-tert-butyl-1-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonyl}urea

Traditional Name

3-tert-butyl-1-{2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonyl}urea

CAS Registry Number

Not Available

SMILES

CC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)S(=O)(=O)NC(=O)NC(C)(C)C)C=C1

InChI Identifier

InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)

InChI Key

SILRUCMXYIKULW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Nitrobenzene
Benzenesulfonyl group
Nitroaromatic compound
Aniline or substituted anilines
Aminotoluene
Sulfonylurea
Toluene
Primary aromatic amine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Organic nitro compound
C-nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organic salt
Amine
Organic nitrogen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.25	ALOGPS
logP	3.41	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.01 m³·mol⁻¹	ChemAxon
Polarizability	41.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.665	30932474
DeepCCS	[M-H]-	183.269	30932474
DeepCCS	[M-2H]-	216.151	30932474
DeepCCS	[M+Na]+	192.217	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-	CC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)S(=O)(=O)NC(=O)NC(C)(C)C)C=C1	4701.6	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-	CC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)S(=O)(=O)NC(=O)NC(C)(C)C)C=C1	3210.4	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-	CC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)S(=O)(=O)NC(=O)NC(C)(C)C)C=C1	3390.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)NC(C)(C)C)[Si](C)(C)C)C=C1	3212.0	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)NC(C)(C)C)[Si](C)(C)C)C=C1	3356.7	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)NC(C)(C)C)[Si](C)(C)C)C=C1	4482.9	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #2	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C)C=C1	3216.9	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #2	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C)C=C1	3299.5	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #2	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C)C=C1	4579.3	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C)C=C1	3298.6	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C)C=C1	3440.4	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C)C=C1	4612.2	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3062.2	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3443.8	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4186.3	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #2	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3077.5	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #2	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3490.6	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #2	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4094.9	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3221.7	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3544.2	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4228.3	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,3TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3091.4	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,3TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3723.0	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,3TMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3842.8	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3416.0	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3557.3	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4479.5	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #2	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3479.0	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #2	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3528.8	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #2	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4539.4	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3541.4	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3657.0	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,1TBDMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4539.0	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3544.8	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3872.3	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)NC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4202.7	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #2	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3579.7	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #2	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3939.3	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #2	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)NC(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4094.4	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3714.6	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4032.1	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,2TBDMS,isomer #3	CC1=CC=C(NC2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4225.3	Standard polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,3TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3800.4	Semi standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,3TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4411.4	Standard non polar	33892256
Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-,3TBDMS,isomer #1	CC1=CC=C(N(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3922.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9366000000-c32e3d20eae94cf66639	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

4471573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro- (HMDB0249304)

MOL for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

3D MOL for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

3D SDF for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

3D-SDF for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

PDB for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

3D PDB for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

SMILES for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

INCHI for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

Structure for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

3D Structure for HMDB0249304 (Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra