ISDA: 3M98

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: E02

IUPAC Name: 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cnc2ccccc21)c1ccccc1

InChI: InChI=1S/C15H12N2O/c18-15(12-6-2-1-3-7-12)10-17-11-16-13-8-4-5-9-14(13)17/h1-9,11H,10H2

InChI Key: PALXXAQBOPMQNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 Cl N3 O3 S

Molecular weight: 349.792

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
OpenEye OEToolkits	1.7.0	5-[2-(benzimidazol-1-yl)ethanoyl]-2-chloro-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)Cn2c3ccccc3nc2
SMILES_CANONICAL	CACTVS	3.370	N[S](=O)(=O)c1cc(ccc1Cl)C(=O)Cn2cnc3ccccc23
SMILES	CACTVS	3.370	N[S](=O)(=O)c1cc(ccc1Cl)C(=O)Cn2cnc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl
InChI	InChI	1.03	InChI=1S/C15H12ClN3O3S/c16-11-6-5-10(7-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)
InChIKey	InChI	1.03	XXDZSNJTAQNIAQ-UHFFFAOYSA-N

Chemical Database Mapping