ISDA: 38HY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D0W

IUPAC Name: N-[3-(methanesulfonyl)phenyl]-1-benzofuran-5-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccccc1)c1ccc2occc2c1

InChI: InChI=1S/C14H11NO3S/c16-19(17,15-12-4-2-1-3-5-12)13-6-7-14-11(10-13)8-9-18-14/h1-10,15H

InChI Key: QNCITVLZAOFGEN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 N O5 S2

Molecular weight: 351.397

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[3-(methanesulfonyl)phenyl]-1-benzofuran-5-sulfonamide
OpenEye OEToolkits	3.1.0.0	~{N}-(3-methylsulfonylphenyl)-1-benzofuran-5-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CS(=O)(=O)c1cccc(c1)NS(=O)(=O)c1cc2ccoc2cc1
InChI	InChI	1.06	InChI=1S/C15H13NO5S2/c1-22(17,18)13-4-2-3-12(10-13)16-23(19,20)14-5-6-15-11(9-14)7-8-21-15/h2-10,16H,1H3
InChIKey	InChI	1.06	XUFGTRQLEOTVPX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1cccc(N[S](=O)(=O)c2ccc3occc3c2)c1
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cccc(N[S](=O)(=O)c2ccc3occc3c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)c1cccc(c1)NS(=O)(=O)c2ccc3c(c2)cco3
SMILES	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)c1cccc(c1)NS(=O)(=O)c2ccc3c(c2)cco3