Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:05:59 UTC

Update Date

2021-09-26 23:05:53 UTC

HMDB ID

HMDB0252949

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate

Description

GSK0660 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 GSK0660. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate 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


  Mrv1652309112113062D          

 28 30  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -5.8070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -3.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -5.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -5.0646    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0252949
     RDKit          3D
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.1074    1.4181   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    0.8782   -1.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.1415   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -0.6678   -1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.6981    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -1.9662    1.3647 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -2.0125    2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -1.0373    2.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -0.3629    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.8941    0.9082 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5688    2.1533    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    1.2449    2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    0.3474   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    0.1334   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    0.9653    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.7176    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.3666    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -0.6692    0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.2896    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -0.0836    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    0.8025    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753    2.1185    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    2.5281    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    1.6058    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -1.2345   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -0.9713   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -1.8138   -1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -2.9451   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    0.9504   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    1.4108   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    2.5070   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -2.6570    3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.8436    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.1595   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    1.8425    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    1.3918    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.6678    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -1.1152    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8309    0.4468    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    2.8076    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    3.5592   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.9821   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -2.0856   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -3.4943   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -2.6925   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -3.6282   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  9  5  2  0
 26 14  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
M  END


  Mrv1652309112113062D          

 28 30  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -5.8070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -3.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -5.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -5.0646    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252949

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(C=CS1)S(=O)(=O)NC1=C(OC)C=C(NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O5S2/c1-25-16-12-14(20-13-6-4-3-5-7-13)8-9-15(16)21-28(23,24)17-10-11-27-18(17)19(22)26-2/h3-12,20-21H,1-2H3

> <INCHI_KEY>
NDFKBGWLUHKMFY-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O5S2

> <MOLECULAR_WEIGHT>
418.48

> <EXACT_MASS>
418.065714036

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.75482732027929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-{[2-methoxy-4-(phenylamino)phenyl]sulfamoyl}thiophene-2-carboxylate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.6595239466666665

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.270564962104551

> <JCHEM_PKA_STRONGEST_BASIC>
1.1081385801627506

> <JCHEM_POLAR_SURFACE_AREA>
93.73

> <JCHEM_REFRACTIVITY>
106.75479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{[2-methoxy-4-(phenylamino)phenyl]sulfamoyl}thiophene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252949
     RDKit          3D
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.1074    1.4181   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    0.8782   -1.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.1415   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -0.6678   -1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.6981    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -1.9662    1.3647 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -2.0125    2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -1.0373    2.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -0.3629    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.8941    0.9082 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5688    2.1533    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    1.2449    2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    0.3474   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    0.1334   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    0.9653    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.7176    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.3666    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -0.6692    0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.2896    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -0.0836    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    0.8025    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753    2.1185    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    2.5281    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    1.6058    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -1.2345   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -0.9713   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -1.8138   -1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -2.9451   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    0.9504   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    1.4108   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    2.5070   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -2.6570    3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.8436    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.1595   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    1.8425    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    1.3918    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.6678    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -1.1152    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8309    0.4468    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    2.8076    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    3.5592   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.9821   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -2.0856   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -3.4943   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -2.6925   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -3.6282   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  9  5  2  0
 26 14  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+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  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   17  S   UNK     0       6.668  -6.930   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       5.128  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.208  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.914  -9.375   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       7.438 -10.840   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       5.898 -10.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.423  -9.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.379  -8.899   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.699  -7.393   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.523  -9.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.988  -9.454   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    4   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   24                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0252949
HETATM    1  C1  UNL     1      -5.107   1.418  -2.687  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.769   0.878  -1.443  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.400  -0.141  -0.809  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.390  -0.668  -1.380  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.029  -0.698   0.510  1.00  0.00           C  
HETATM    6  S1  UNL     1      -5.835  -1.966   1.365  1.00  0.00           S  
HETATM    7  C4  UNL     1      -4.869  -2.013   2.762  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.941  -1.037   2.526  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.021  -0.363   1.370  1.00  0.00           C  
HETATM   10  S2  UNL     1      -2.826   0.894   0.908  1.00  0.00           S  
HETATM   11  O3  UNL     1      -3.569   2.153   0.545  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.957   1.245   2.075  1.00  0.00           O  
HETATM   13  N1  UNL     1      -1.845   0.347  -0.381  1.00  0.00           N  
HETATM   14  C7  UNL     1      -0.466   0.133  -0.196  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.328   0.965   0.526  1.00  0.00           C  
HETATM   16  C9  UNL     1       1.703   0.718   0.666  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.278  -0.367   0.080  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.642  -0.669   0.147  1.00  0.00           N  
HETATM   19  C11 UNL     1       4.659   0.290   0.355  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.880  -0.084   0.924  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.913   0.803   1.119  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.775   2.118   0.752  1.00  0.00           C  
HETATM   23  C15 UNL     1       5.587   2.528   0.188  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.555   1.606   0.001  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.468  -1.234  -0.668  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.143  -0.971  -0.787  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.668  -1.814  -1.519  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.123  -2.945  -2.142  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.023   0.950  -3.122  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.260   1.411  -3.412  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.339   2.507  -2.520  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.945  -2.657   3.656  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.160  -0.844   3.298  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.231   0.160  -1.320  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.068   1.842   1.000  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.299   1.392   1.267  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.970  -1.668   0.040  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.995  -1.115   1.214  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.831   0.447   1.564  1.00  0.00           H  
HETATM   40  H12 UNL     1       7.577   2.808   0.904  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.475   3.559  -0.101  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.666   1.982  -0.462  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.953  -2.086  -1.121  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.850  -3.494  -2.762  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.748  -2.693  -2.787  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.247  -3.628  -1.329  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    9    9
CONECT    6    7
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   34
CONECT   14   15   15   26
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   25
CONECT   18   19   37
CONECT   19   20   20   24
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   24   41
CONECT   24   42
CONECT   25   26   26   43
CONECT   26   27
CONECT   27   28
CONECT   28   44   45   46
END

HMDB0252949
     RDKit          3D
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.1074    1.4181   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    0.8782   -1.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.1415   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -0.6678   -1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.6981    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -1.9662    1.3647 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -2.0125    2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -1.0373    2.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -0.3629    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.8941    0.9082 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5688    2.1533    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    1.2449    2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    0.3474   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    0.1334   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    0.9653    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.7176    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.3666    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -0.6692    0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.2896    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -0.0836    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    0.8025    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753    2.1185    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    2.5281    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    1.6058    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -1.2345   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -0.9713   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -1.8138   -1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -2.9451   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    0.9504   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    1.4108   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    2.5070   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -2.6570    3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.8436    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.1595   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    1.8425    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    1.3918    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.6678    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -1.1152    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8309    0.4468    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    2.8076    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    3.5592   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.9821   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -2.0856   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -3.4943   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -2.6925   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -3.6282   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  9  5  2  0
 26 14  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylic acid	Generator
Methyl 3-[(4-anilino-2-methoxyphenyl)sulphamoyl]thiophene-2-carboxylate	Generator
Methyl 3-[(4-anilino-2-methoxyphenyl)sulphamoyl]thiophene-2-carboxylic acid	Generator

Chemical Formula

C₁₉H₁₈N₂O₅S₂

Average Molecular Weight

418.48

Monoisotopic Molecular Weight

418.065714036

IUPAC Name

methyl 3-{[2-methoxy-4-(phenylamino)phenyl]sulfamoyl}thiophene-2-carboxylate

Traditional Name

methyl 3-{[2-methoxy-4-(phenylamino)phenyl]sulfamoyl}thiophene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C=CS1)S(=O)(=O)NC1=C(OC)C=C(NC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C19H18N2O5S2/c1-25-16-12-14(20-13-6-4-3-5-7-13)8-9-15(16)21-28(23,24)17-10-11-27-18(17)19(22)26-2/h3-12,20-21H,1-2H3

InChI Key

NDFKBGWLUHKMFY-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
Aminophenyl ether
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Thiophene carboxylic acid or derivatives
Aniline or substituted anilines
Methoxybenzene
Alkyl aryl ether
Organosulfonic acid amide
Heteroaromatic compound
Methyl ester
Aminosulfonyl compound
Thiophene
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.42	ALOGPS
logP	3.66	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.27	ChemAxon
pKa (Strongest Basic)	1.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.75 m³·mol⁻¹	ChemAxon
Polarizability	41.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.677	30932474
DeepCCS	[M-H]-	186.319	30932474
DeepCCS	[M-2H]-	219.869	30932474
DeepCCS	[M+Na]+	195.098	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	198.5	32859911
AllCCS	[M+Na]+	199.1	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	187.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate	COC(=O)C1=C(C=CS1)S(=O)(=O)NC1=C(OC)C=C(NC2=CC=CC=C2)C=C1	5021.6	Standard polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate	COC(=O)C1=C(C=CS1)S(=O)(=O)NC1=C(OC)C=C(NC2=CC=CC=C2)C=C1	3673.6	Standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate	COC(=O)C1=C(C=CS1)S(=O)(=O)NC1=C(OC)C=C(NC2=CC=CC=C2)C=C1	3679.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(NC3=CC=CC=C3)C=C2OC)[Si](C)(C)C)C=CS1	3609.0	Semi standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(NC3=CC=CC=C3)C=C2OC)[Si](C)(C)C)C=CS1	3318.1	Standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(NC3=CC=CC=C3)C=C2OC)[Si](C)(C)C)C=CS1	4868.8	Standard polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C=C2OC)C=CS1	3450.0	Semi standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C=C2OC)C=CS1	3187.6	Standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C=C2OC)C=CS1	4755.0	Standard polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,2TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C=C2OC)[Si](C)(C)C)C=CS1	3381.4	Semi standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,2TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C=C2OC)[Si](C)(C)C)C=CS1	3289.5	Standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,2TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C=C2OC)[Si](C)(C)C)C=CS1	4403.7	Standard polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(NC3=CC=CC=C3)C=C2OC)[Si](C)(C)C(C)(C)C)C=CS1	3821.3	Semi standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(NC3=CC=CC=C3)C=C2OC)[Si](C)(C)C(C)(C)C)C=CS1	3525.1	Standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(NC3=CC=CC=C3)C=C2OC)[Si](C)(C)C(C)(C)C)C=CS1	4814.7	Standard polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TBDMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2OC)C=CS1	3654.5	Semi standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TBDMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2OC)C=CS1	3396.7	Standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,1TBDMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2OC)C=CS1	4726.1	Standard polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,2TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2OC)[Si](C)(C)C(C)(C)C)C=CS1	3747.6	Semi standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,2TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2OC)[Si](C)(C)C(C)(C)C)C=CS1	3704.4	Standard non polar	33892256
Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,2TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2OC)[Si](C)(C)C(C)(C)C)C=CS1	4415.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3193100000-f1f1f36f01f3486e8f78	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate 10V, Positive-QTOF	splash10-014i-0210900000-ef2108cee5b4f30cf53a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate 20V, Positive-QTOF	splash10-004i-0490100000-2d1643fbbd84c3d4a1bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate 40V, Positive-QTOF	splash10-01ot-2962000000-1908047247ace702e5d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate 10V, Negative-QTOF	splash10-014i-0003900000-9e229debe971c8f0ba35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate 20V, Negative-QTOF	splash10-0a4i-1209000000-53e7cd9243a2d6167aa5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate 40V, Negative-QTOF	splash10-1033-3219000000-7aea7faac1a7efa0db66	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

22504717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46233311

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 Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate (HMDB0252949)

MOL for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

3D MOL for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

3D SDF for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

3D-SDF for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

PDB for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

3D PDB for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

SMILES for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

INCHI for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

Structure for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

3D Structure for HMDB0252949 (Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra