ISDA: 8A1M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KUL

IUPAC Name: 1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC(=O)N1c1ccccc1

InChI: InChI=1S/C10H9NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-5H,6-7H2

InChI Key: ZTUKZULGOCFJET-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H10 F N O4 S

Molecular weight: 271.265

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H10FNO4S/c1-18(16,17)7-2-3-8(12)9(6-7)13-10(14)4-5-11(13)15/h2-3,6H,4-5H2,1H3
InChIKey	InChI	1.06	RISNMQBAJMCDFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc(F)c(c1)N2C(=O)CCC2=O
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(F)c(c1)N2C(=O)CCC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc(c(c1)N2C(=O)CCC2=O)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc(c(c1)N2C(=O)CCC2=O)F

Chemical Database Mapping

Database	Reference ID
PubChem	3671883