(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one

C25H30N2O4S — CID 93059372

IUPAC(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCC(Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C25H30N2O4S/c1-18-8-9-22(16-19(18)2)32(30,31)27-23(10-11-24(27)28)25(29)26-14-12-21(13-15-26)17-20-6-4-3-5-7-20/h3-9,16,21,23H,10-15,17H2,1-2H3/t23-/m1/s1
InChIKeyZBQLZXQIHYXSDY-HSZRJFAPSA-N
MW454.59 g/mol
LogP3.46
Rot. Bonds5

About (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one

(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 93059372) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one
PubChem CID93059372
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCC(Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C25H30N2O4S/c1-18-8-9-22(16-19(18)2)32(30,31)27-23(10-11-24(27)28)25(29)26-14-12-21(13-15-26)17-20-6-4-3-5-7-20/h3-9,16,21,23H,10-15,17H2,1-2H3/t23-/m1/s1
InChIKeyZBQLZXQIHYXSDY-HSZRJFAPSA-N
XLogP3.46
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059375
(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
(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 92751778
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059296
1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 53029577
(2R)-N-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 93059288
1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one
CID 99954773
(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100780199
(5S)-5-benzyl-3-(3,4-dimethylphenyl)sulfonylimidazolidine-2,4-dione
CID 139711441
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
(5R)-1-(benzenesulfonyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751803

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one (CID 93059372) is (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCC(Cc3ccccc3)CC2)cc1C.
What is the InChIKey of (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is ZBQLZXQIHYXSDY-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-18-8-9-22(16-19(18)2)32(30,31)27-23(10-11-24(27)28)25(29)26-14-12-21(13-15-26)17-20-6-4-3-5-7-20/h3-9,16,21,23H,10-15,17H2,1-2H3/t23-/m1/s1.
What are the key properties of (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one?
(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 454.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 93059372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).