ISDA: 9PIE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CIB

IUPAC Name: 2-chloro-5-[(1R)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzene-1-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(c2ccccc2)c2ccccc21

InChI: InChI=1S/C14H11NO/c16-14-12-9-5-4-8-11(12)13(15-14)10-6-2-1-3-7-10/h1-9,13H,(H,15,16)/t13-/m0/s1

InChI Key: WSKBLLFHGABBEW-ZDUSSCGKSA-N

Physiochemical Descriptor:

Formula: C14 H11 Cl N2 O4 S

Molecular weight: 338.766

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-chloro-5-[(1R)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzene-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	2-chloranyl-5-[(1~{R})-1-oxidanyl-3-oxidanylidene-2~{H}-isoindol-1-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc21
InChI	InChI	1.06	InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m1/s1
InChIKey	InChI	1.06	JIVPVXMEBJLZRO-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1cc(ccc1Cl)[C@]2(O)NC(=O)c3ccccc23
SMILES	CACTVS	3.385	N[S](=O)(=O)c1cc(ccc1Cl)[C]2(O)NC(=O)c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(=O)N[C@]2(c3ccc(c(c3)S(=O)(=O)N)Cl)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O

Chemical Database Mapping