ISDA: 9RFI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFQ

IUPAC Name: 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1~{H}-pyrrole-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2c[nH]c(-c3ccccc3)c2)cc1

InChI: InChI=1S/C16H13N/c1-3-7-13(8-4-1)15-11-16(17-12-15)14-9-5-2-6-10-14/h1-12,17H

InChI Key: FSBPQTRUHOMNPG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H22 N2 O4 S

Molecular weight: 398.475

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1~{H}-pyrrole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H22N2O4S/c1-14-18(16-11-9-15(10-12-16)13-28(26,27)23(2)3)20(21(24)25)22-19(14)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3,(H,24,25)
InChIKey	InChI	1.06	FQLIJUSAYSLJEX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[S](=O)(=O)Cc1ccc(cc1)c2c(C)c([nH]c2C(O)=O)c3ccccc3
SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)Cc1ccc(cc1)c2c(C)c([nH]c2C(O)=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(cc3)CS(=O)(=O)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(cc3)CS(=O)(=O)N(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	135386694
SureChEMBL	20569456