(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one

C21H29N3O4S — CID 92751774

IUPAC(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H29N3O4S/c25-20-12-11-19(24(20)29(27,28)18-9-5-2-6-10-18)21(26)23-15-13-22(14-16-23)17-7-3-1-4-8-17/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2/t19-/m0/s1
InChIKeyXWJRWVGASSLKAM-IBGZPJMESA-N
MW419.55 g/mol
LogP1.84
Rot. Bonds4

About (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one

(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 92751774) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID92751774
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H29N3O4S/c25-20-12-11-19(24(20)29(27,28)18-9-5-2-6-10-18)21(26)23-15-13-22(14-16-23)17-7-3-1-4-8-17/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2/t19-/m0/s1
InChIKeyXWJRWVGASSLKAM-IBGZPJMESA-N
XLogP1.84
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059296
(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 92751778
(5R)-1-(benzenesulfonyl)-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751777
(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059375
(5R)-1-(benzenesulfonyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751803
1-(benzenesulfonyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 110387732
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(5S)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093274
1-(4-fluorophenyl)sulfonyl-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 53000574
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53029570

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 92751774) is (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one is O=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is XWJRWVGASSLKAM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O4S/c25-20-12-11-19(24(20)29(27,28)18-9-5-2-6-10-18)21(26)23-15-13-22(14-16-23)17-7-3-1-4-8-17/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2/t19-/m0/s1.
What are the key properties of (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one?
(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 419.55 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 92751774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).