1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide

C24H31N3O4S — CID 55690493

IUPAC1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
SMILESCC(C)NC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18(2)25-23(28)16-19-8-10-22(11-9-19)26-24(29)21-12-14-27(15-13-21)32(30,31)17-20-6-4-3-5-7-20/h3-11,18,21H,12-17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyKNDYJDUKSLQDEX-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.93
Rot. Bonds8

About 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide

1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide (PubChem CID 55690493) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
PubChem CID55690493
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
SMILESCC(C)NC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18(2)25-23(28)16-19-8-10-22(11-9-19)26-24(29)21-12-14-27(15-13-21)32(30,31)17-20-6-4-3-5-7-20/h3-11,18,21H,12-17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyKNDYJDUKSLQDEX-UHFFFAOYSA-N
XLogP2.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
1-benzylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 29204159
1-(1-benzylsulfonylpiperidine-4-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966869
ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate
CID 55686083
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
CID 110823299
1-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92675990
1-benzylsulfonyl-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92676349
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802401
1-benzylsulfonyl-N-[2-methyl-1-(2-methylphenyl)propyl]piperidine-4-carboxamide
CID 86939529

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide (CID 55690493) is 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide is CC(C)NC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide?
The InChIKey is KNDYJDUKSLQDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18(2)25-23(28)16-19-8-10-22(11-9-19)26-24(29)21-12-14-27(15-13-21)32(30,31)17-20-6-4-3-5-7-20/h3-11,18,21H,12-17H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide?
1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 55690493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).