ISDA: 9ID4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I2A

IUPAC Name: 5-pyrrolidin-1-ylsulfonyl-1~{H}-pyridin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc(S(=O)(=O)N2CCCC2)c[nH]1

InChI: InChI=1S/C9H12N2O3S/c12-9-4-3-8(7-10-9)15(13,14)11-5-1-2-6-11/h3-4,7H,1-2,5-6H2,(H,10,12)

InChI Key: QOYWWWXFIYKITJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H12 N2 O3 S

Molecular weight: 228.268

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-pyrrolidin-1-ylsulfonyl-1~{H}-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H12N2O3S/c12-9-4-3-8(7-10-9)15(13,14)11-5-1-2-6-11/h3-4,7H,1-2,5-6H2,(H,10,12)
InChIKey	InChI	1.06	QOYWWWXFIYKITJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NC=C(C=C1)[S](=O)(=O)N2CCCC2
SMILES	CACTVS	3.385	O=C1NC=C(C=C1)[S](=O)(=O)N2CCCC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CCN(C1)S(=O)(=O)C2=CNC(=O)C=C2
SMILES	OpenEye OEToolkits	2.0.7	C1CCN(C1)S(=O)(=O)C2=CNC(=O)C=C2

Chemical Database Mapping