ISDA: 13TU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C1I

IUPAC Name: 4-{[(2-fluorophenyl)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: C12 H11 F N2 O4 S

Molecular weight: 298.290

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{[(2-fluorophenyl)methyl]sulfamoyl}-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits	3.1.0.0	4-[(2-fluorophenyl)methylsulfamoyl]-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)NCc1ccccc1F
InChI	InChI	1.06	InChI=1S/C12H11FN2O4S/c13-10-4-2-1-3-8(10)6-15-20(18,19)9-5-11(12(16)17)14-7-9/h1-5,7,14-15H,6H2,(H,16,17)
InChIKey	InChI	1.06	CQBRGMHYRMDIJE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1[nH]cc(c1)[S](=O)(=O)NCc2ccccc2F
SMILES	CACTVS	3.385	OC(=O)c1[nH]cc(c1)[S](=O)(=O)NCc2ccccc2F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)CNS(=O)(=O)c2cc([nH]c2)C(=O)O)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)CNS(=O)(=O)c2cc([nH]c2)C(=O)O)F

Chemical Database Mapping

Database	Reference ID
PubChem	16780165