ISDA: 14UH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DM1

IUPAC Name: (3R)-3-(4-chlorobenzene-1-sulfonyl)pyrrolidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)[C@@H]1CCNC1

InChI: InChI=1S/C10H13NO2S/c12-14(13,10-6-7-11-8-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-/m1/s1

InChI Key: LHGKEGUGTRSIKW-SNVBAGLBSA-N

Physiochemical Descriptor:

Formula: C10 H12 Cl N O2 S

Molecular weight: 245.726

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R)-3-(4-chlorobenzene-1-sulfonyl)pyrrolidine
OpenEye OEToolkits	3.1.0.0	(3~{R})-3-(4-chlorophenyl)sulfonylpyrrolidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(c1ccc(Cl)cc1)C1CCNC1
InChI	InChI	1.06	InChI=1S/C10H12ClNO2S/c11-8-1-3-9(4-2-8)15(13,14)10-5-6-12-7-10/h1-4,10,12H,5-7H2/t10-/m1/s1
InChIKey	InChI	1.06	IJYPYUPBGKMAPY-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1)[S](=O)(=O)[C@@H]2CCNC2
SMILES	CACTVS	3.385	Clc1ccc(cc1)[S](=O)(=O)[CH]2CCNC2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1S(=O)(=O)[C@@H]2CCNC2)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1S(=O)(=O)C2CCNC2)Cl