ISDA: 13TL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C1G

IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(NCc1ccccc1)c1cc[nH]c1

InChI: InChI=1S/C11H12N2O2S/c14-16(15,11-6-7-12-9-11)13-8-10-4-2-1-3-5-10/h1-7,9,12-13H,8H2

InChI Key: ZUJVWVAFGOSSTN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H14 N2 O4 S

Molecular weight: 294.326

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits	3.1.0.0	4-[methyl-(phenylmethyl)sulfamoyl]-1~{H}-pyrrole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(=O)c1cc(c[NH]1)S(=O)(=O)N(C)Cc1ccccc1
InChI	InChI	1.06	InChI=1S/C13H14N2O4S/c1-15(9-10-5-3-2-4-6-10)20(18,19)11-7-12(13(16)17)14-8-11/h2-8,14H,9H2,1H3,(H,16,17)
InChIKey	InChI	1.06	QWGVMANIYZNZAL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccccc1)[S](=O)(=O)c2c[nH]c(c2)C(O)=O
SMILES	CACTVS	3.385	CN(Cc1ccccc1)[S](=O)(=O)c2c[nH]c(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(Cc1ccccc1)S(=O)(=O)c2cc([nH]c2)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CN(Cc1ccccc1)S(=O)(=O)c2cc([nH]c2)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	28740580