(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one

C20H20N2O4S — CID 92751778

IUPAC(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H20N2O4S/c23-19-11-10-18(22(19)27(25,26)17-8-2-1-3-9-17)20(24)21-13-12-15-6-4-5-7-16(15)14-21/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyDMISABZJBNENMP-SFHVURJKSA-N
MW384.46 g/mol
LogP1.95
Rot. Bonds3

About (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one

(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one (PubChem CID 92751778) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
PubChem CID92751778
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H20N2O4S/c23-19-11-10-18(22(19)27(25,26)17-8-2-1-3-9-17)20(24)21-13-12-15-6-4-5-7-16(15)14-21/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyDMISABZJBNENMP-SFHVURJKSA-N
XLogP1.95
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 92751774
(5R)-1-(benzenesulfonyl)-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751777
(5R)-1-(benzenesulfonyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751803
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one
CID 93059372
1-(benzenesulfonyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 110387732
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110876077
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 113004619
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53029570
(2R)-1-(benzenesulfonyl)-N-naphthalen-1-yl-5-oxopyrrolidine-2-carboxamide
CID 92726400

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one (CID 92751778) is (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one is O=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The InChIKey is DMISABZJBNENMP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O4S/c23-19-11-10-18(22(19)27(25,26)17-8-2-1-3-9-17)20(24)21-13-12-15-6-4-5-7-16(15)14-21/h1-9,18H,10-14H2/t18-/m0/s1.
What are the key properties of (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one has a molecular weight of 384.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 92751778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).