ISDA: 1I9M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: INW

IUPAC Name: 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAMIDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ccccc1

InChI: InChI=1S/C14H13NO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)

InChI Key: LKQUCICFTHBFAL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H12 F2 N2 O3 S

Molecular weight: 326.318

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-(2,4-difluorobenzyl)-4-sulfamoylbenzamide
OpenEye OEToolkits	1.5.0	N-[(2,4-difluorophenyl)methyl]-4-sulfamoyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(F)ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N
SMILES_CANONICAL	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2F
SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NCc2ccc(cc2F)F)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NCc2ccc(cc2F)F)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
InChIKey	InChI	1.03	NTDFJEKGSGSXME-UHFFFAOYSA-N

Chemical Database Mapping