(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one

C23H33N3O4S — CID 93059375

IUPAC(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCC(N3CCCCC3)CC2)cc1C
InChIInChI=1S/C23H33N3O4S/c1-17-6-7-20(16-18(17)2)31(29,30)26-21(8-9-22(26)27)23(28)25-14-10-19(11-15-25)24-12-4-3-5-13-24/h6-7,16,19,21H,3-5,8-15H2,1-2H3/t21-/m0/s1
InChIKeyLRMJTCOEWWHGLI-NRFANRHFSA-N
MW447.60 g/mol
LogP2.46
Rot. Bonds4

About (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one

(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one (PubChem CID 93059375) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
PubChem CID93059375
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCC(N3CCCCC3)CC2)cc1C
InChIInChI=1S/C23H33N3O4S/c1-17-6-7-20(16-18(17)2)31(29,30)26-21(8-9-22(26)27)23(28)25-14-10-19(11-15-25)24-12-4-3-5-13-24/h6-7,16,19,21H,3-5,8-15H2,1-2H3/t21-/m0/s1
InChIKeyLRMJTCOEWWHGLI-NRFANRHFSA-N
XLogP2.46
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.46
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
(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one
CID 93059372
(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 92751774
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 95074305
(5S)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093274
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072389
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53029570
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53024764
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one (CID 93059375) is (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCC(N3CCCCC3)CC2)cc1C.
What is the InChIKey of (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is LRMJTCOEWWHGLI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-17-6-7-20(16-18(17)2)31(29,30)26-21(8-9-22(26)27)23(28)25-14-10-19(11-15-25)24-12-4-3-5-13-24/h6-7,16,19,21H,3-5,8-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one?
(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 447.60 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 93059375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).