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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:25:44 UTC

Update Date

2021-09-26 23:01:53 UTC

HMDB ID

HMDB0250425

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol

Description

1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol, also known as msaph-2clphea-2-propanol, belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Based on a literature review very few articles have been published on 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-methanesulfonamidophenoxy)-3-(n-methyl-3,4-dichlorophenylethylamino)-2-propanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol 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


  Mrv1652309112109262D          

 28 29  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 Cl  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
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END

HMDB0250425
     RDKit          3D
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-p...
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.2406   -0.6699   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -0.0792   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    1.1446    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    1.0821    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    0.6243    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922    1.3668    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    0.8246   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496   -0.5251   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3240   -1.1945   -0.9908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339   -1.2818    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2895   -2.9994    0.5496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854   -0.7376    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.6090    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.7252   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.5437   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.5868   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    0.5433   -1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    0.1526   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.3489    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.7201    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -0.6110    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -1.0030    0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -0.0732    0.1475 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.2212    1.5036    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041   -0.8406    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    0.1602   -1.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -0.1045   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.2716   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.0066   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.6812   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -1.6666   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    1.4787    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    1.9606   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    0.4453    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    2.0876    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979    2.4096   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2456    1.4657   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112   -1.3975    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    0.0158    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -1.6211    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.2920    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.4245   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.2928    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    1.0256   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.4412    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -1.1231    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -1.9198    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    1.5417    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    1.6570    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928    2.3295    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137   -0.0140   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    0.6708   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 21 27  1  0
 27 28  2  0
 12  5  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  1  0
M  END


  Mrv1652309112109262D          

 28 29  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 Cl  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
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250425

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCC1=CC(Cl)=C(Cl)C=C1)CC(O)COC1=CC=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3

> <INCHI_KEY>
BQBSHJUQVIWEFM-UHFFFAOYSA-N

> <FORMULA>
C19H24Cl2N2O4S

> <MOLECULAR_WEIGHT>
447.37

> <EXACT_MASS>
446.0833838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8121950238564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(3-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.6919401038764383

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.079805420701373

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.586731066611216

> <JCHEM_PKA_STRONGEST_BASIC>
8.627233599754549

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
112.16319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(3-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250425
     RDKit          3D
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-p...
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.2406   -0.6699   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -0.0792   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    1.1446    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    1.0821    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    0.6243    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922    1.3668    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    0.8246   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496   -0.5251   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3240   -1.1945   -0.9908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339   -1.2818    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2895   -2.9994    0.5496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854   -0.7376    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.6090    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.7252   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.5437   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.5868   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    0.5433   -1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    0.1526   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.3489    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.7201    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -0.6110    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -1.0030    0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -0.0732    0.1475 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.2212    1.5036    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041   -0.8406    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    0.1602   -1.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -0.1045   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.2716   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.0066   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.6812   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -1.6666   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    1.4787    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    1.9606   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    0.4453    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    2.0876    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979    2.4096   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2456    1.4657   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112   -1.3975    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    0.0158    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -1.6211    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.2920    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.4245   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.2928    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    1.0256   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.4412    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -1.1231    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -1.9198    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    1.5417    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    1.6570    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928    2.3295    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137   -0.0140   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    0.6708   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 21 27  1  0
 27 28  2  0
 12  5  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  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       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -10.010   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 Cl   UNK     0       0.000 -12.320   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       2.667 -13.860   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.672 -12.320   0.000  0.00  0.00           N+0
HETATM   24  S   UNK     0      20.005 -11.550   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      21.339 -10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.775 -12.884   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.235 -10.216   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12    7                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0250425
HETATM    1  C1  UNL     1      -3.241  -0.670  -1.041  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.542  -0.079  -0.011  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.003   1.145   0.535  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.246   1.082   1.307  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.476   0.624   0.713  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.392   1.367   0.037  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.546   0.825  -0.474  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.850  -0.525  -0.331  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -9.324  -1.194  -0.991  1.00  0.00          CL  
HETATM   10  C8  UNL     1      -6.934  -1.282   0.349  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -7.290  -2.999   0.550  1.00  0.00          CL  
HETATM   12  C9  UNL     1      -5.785  -0.738   0.857  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.443  -0.609   0.621  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.152  -0.725  -0.138  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.274  -1.544  -1.287  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.462   0.587  -0.481  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.733   0.543  -1.005  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.940   0.153  -0.586  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.214  -0.349   0.655  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.503  -0.720   0.968  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.552  -0.611   0.082  1.00  0.00           C  
HETATM   22  N2  UNL     1       6.871  -1.003   0.451  1.00  0.00           N  
HETATM   23  S1  UNL     1       8.267  -0.073   0.147  1.00  0.00           S  
HETATM   24  C17 UNL     1       8.221   1.504   0.960  1.00  0.00           C  
HETATM   25  O3  UNL     1       9.504  -0.841   0.522  1.00  0.00           O  
HETATM   26  O4  UNL     1       8.370   0.160  -1.352  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.279  -0.104  -1.171  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.005   0.272  -1.507  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.094   0.007  -1.348  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.613  -0.681  -1.991  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.690  -1.667  -0.872  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.191   1.479   1.262  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.960   1.961  -0.228  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.041   0.445   2.223  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.470   2.088   1.786  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.198   2.410  -0.098  1.00  0.00           H  
HETATM   37  H9  UNL     1      -8.246   1.466  -1.007  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.111  -1.398   1.381  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.195   0.016   1.530  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.655  -1.621   1.040  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.529  -1.292   0.514  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.593  -2.424  -0.960  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.479   1.293   0.385  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.193   1.026  -1.305  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.444  -0.441   1.388  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.697  -1.123   1.972  1.00  0.00           H  
HETATM   47  H19 UNL     1       6.976  -1.920   0.938  1.00  0.00           H  
HETATM   48  H20 UNL     1       9.085   1.542   1.655  1.00  0.00           H  
HETATM   49  H21 UNL     1       7.302   1.657   1.549  1.00  0.00           H  
HETATM   50  H22 UNL     1       8.393   2.330   0.220  1.00  0.00           H  
HETATM   51  H23 UNL     1       6.114  -0.014  -1.887  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.808   0.671  -2.503  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   13
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6   12
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   38
CONECT   13   14   39   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   43   44
CONECT   17   18
CONECT   18   19   19   28
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   27
CONECT   22   23   47
CONECT   23   24   25   25   26
CONECT   23   26
CONECT   24   48   49   50
CONECT   27   28   28   51
CONECT   28   52
END

HMDB0250425
     RDKit          3D
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-p...
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.2406   -0.6699   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -0.0792   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    1.1446    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    1.0821    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    0.6243    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922    1.3668    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    0.8246   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496   -0.5251   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3240   -1.1945   -0.9908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339   -1.2818    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2895   -2.9994    0.5496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854   -0.7376    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.6090    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.7252   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.5437   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.5868   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    0.5433   -1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    0.1526   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.3489    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.7201    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -0.6110    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -1.0030    0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -0.0732    0.1475 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.2212    1.5036    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041   -0.8406    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    0.1602   -1.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -0.1045   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.2716   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.0066   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.6812   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -1.6666   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    1.4787    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    1.9606   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    0.4453    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    2.0876    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979    2.4096   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2456    1.4657   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112   -1.3975    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    0.0158    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -1.6211    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.2920    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.4245   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.2928    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    1.0256   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.4412    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -1.1231    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -1.9198    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    1.5417    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    1.6570    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928    2.3295    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137   -0.0140   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    0.6708   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 21 27  1  0
 27 28  2  0
 12  5  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Methanesulphonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol	Generator
MSAPh-2clphea-2-propanol	HMDB

Chemical Formula

C₁₉H₂₄Cl₂N₂O₄S

Average Molecular Weight

447.37

Monoisotopic Molecular Weight

446.0833838

IUPAC Name

N-[4-(3-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide

Traditional Name

N-[4-(3-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide

CAS Registry Number

Not Available

SMILES

CN(CCC1=CC(Cl)=C(Cl)C=C1)CC(O)COC1=CC=C(NS(C)(=O)=O)C=C1

InChI Identifier

InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3

InChI Key

BQBSHJUQVIWEFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Sulfanilide
Phenethylamine
1,2-dichlorobenzene
Phenol ether
Phenoxy compound
Aralkylamine
Chlorobenzene
Halobenzene
Alkyl aryl ether
Aryl chloride
Aryl halide
Organosulfonic acid amide
Organic sulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Secondary alcohol
Tertiary aliphatic amine
1,2-aminoalcohol
Tertiary amine
Ether
Amine
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organic oxide
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)

Source

Exogenous

Exogenous (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	3.75	ALOGPS
logP	2.69	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.59	ChemAxon
pKa (Strongest Basic)	8.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.16 m³·mol⁻¹	ChemAxon
Polarizability	45.81 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]+	198.989	30932474
DeepCCS	[M-H]-	196.631	30932474
DeepCCS	[M-2H]-	230.553	30932474
DeepCCS	[M+Na]+	205.781	30932474
AllCCS	[M+H]+	201.4	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	203.5	32859911
AllCCS	[M+Na]+	204.1	32859911
AllCCS	[M-H]-	195.6	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	197.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.8301 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1415.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	224.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	390.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	407.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	415.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	844.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	380.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1274.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	161.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol	CN(CCC1=CC(Cl)=C(Cl)C=C1)CC(O)COC1=CC=C(NS(C)(=O)=O)C=C1	5387.9	Standard polar	33892256
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol	CN(CCC1=CC(Cl)=C(Cl)C=C1)CC(O)COC1=CC=C(NS(C)(=O)=O)C=C1	3459.9	Standard non polar	33892256
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol	CN(CCC1=CC(Cl)=C(Cl)C=C1)CC(O)COC1=CC=C(NS(C)(=O)=O)C=C1	3605.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol,2TMS,isomer #1	CN(CCC1=CC=C(Cl)C(Cl)=C1)CC(COC1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1)O[Si](C)(C)C	3407.7	Semi standard non polar	33892256
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol,2TMS,isomer #1	CN(CCC1=CC=C(Cl)C(Cl)=C1)CC(COC1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1)O[Si](C)(C)C	3470.3	Standard non polar	33892256
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol,2TMS,isomer #1	CN(CCC1=CC=C(Cl)C(Cl)=C1)CC(COC1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1)O[Si](C)(C)C	4192.8	Standard polar	33892256
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol,2TBDMS,isomer #1	CN(CCC1=CC=C(Cl)C(Cl)=C1)CC(COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1)O[Si](C)(C)C(C)(C)C	3862.2	Semi standard non polar	33892256
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol,2TBDMS,isomer #1	CN(CCC1=CC=C(Cl)C(Cl)=C1)CC(COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1)O[Si](C)(C)C(C)(C)C	3960.6	Standard non polar	33892256
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol,2TBDMS,isomer #1	CN(CCC1=CC=C(Cl)C(Cl)=C1)CC(COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1)O[Si](C)(C)C(C)(C)C	4221.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5690000000-24cd560636481cbe08de	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol 10V, Negative-QTOF	splash10-0002-2020900000-8b79b200902a663aaf97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol 20V, Negative-QTOF	splash10-004j-9530500000-bbf557874c6c2640d2c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol 40V, Negative-QTOF	splash10-004i-9400000000-a04422218e859f52d092	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol 10V, Positive-QTOF	splash10-0002-0000900000-cf3705e6aabae5864038	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol 20V, Positive-QTOF	splash10-02dm-0190300000-3556d1dd7f78a034c990	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol 40V, Positive-QTOF	splash10-0aor-2920000000-2aac109deea9f568d75d	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

2044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2129

PDB ID

Not Available

ChEBI ID

91532

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 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol (HMDB0250425)

MOL for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

3D MOL for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

3D SDF for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

3D-SDF for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

PDB for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

3D PDB for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

SMILES for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

INCHI for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

Structure for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

3D Structure for HMDB0250425 (1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra