(3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide

C25H31N3O4S — CID 125047577

IUPAC(3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1
InChIInChI=1S/C25H31N3O4S/c1-19-6-12-23(13-7-19)33(31,32)28-16-4-5-21(18-28)25(30)26-22-10-8-20(9-11-22)17-24(29)27-14-2-3-15-27/h6-13,21H,2-5,14-18H2,1H3,(H,26,30)/t21-/m0/s1
InChIKeyBOMWOQPCTCULBB-NRFANRHFSA-N
MW469.61 g/mol
LogP3.20
Rot. Bonds6

About (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide

(3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide (PubChem CID 125047577) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide
PubChem CID125047577
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1
InChIInChI=1S/C25H31N3O4S/c1-19-6-12-23(13-7-19)33(31,32)28-16-4-5-21(18-28)25(30)26-22-10-8-20(9-11-22)17-24(29)27-14-2-3-15-27/h6-13,21H,2-5,14-18H2,1H3,(H,26,30)/t21-/m0/s1
InChIKeyBOMWOQPCTCULBB-NRFANRHFSA-N
XLogP3.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
1-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 16863432
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
N-(4-cyanophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43889711
(3S)-N-(4-cyclohexylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1455619
(3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 39279777
(3R)-N-[4-[(2S)-butan-2-yl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 7145286
N-(4-butan-2-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3197055

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide (CID 125047577) is (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is BOMWOQPCTCULBB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19-6-12-23(13-7-19)33(31,32)28-16-4-5-21(18-28)25(30)26-22-10-8-20(9-11-22)17-24(29)27-14-2-3-15-27/h6-13,21H,2-5,14-18H2,1H3,(H,26,30)/t21-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide?
(3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 125047577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).