(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C26H28N2O3S — CID 1078436

IUPAC(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C26H28N2O3S/c1-20-14-16-24(17-15-20)32(30,31)28-18-8-13-23(19-28)26(29)27-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,23,25H,8,13,18-19H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyKPOSPAWREPGRDJ-QHCPKHFHSA-N
MW448.59 g/mol
LogP4.30
Rot. Bonds6

About (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 1078436) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID1078436
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C26H28N2O3S/c1-20-14-16-24(17-15-20)32(30,31)28-18-8-13-23(19-28)26(29)27-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,23,25H,8,13,18-19H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyKPOSPAWREPGRDJ-QHCPKHFHSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(R)-(3-methylphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071827
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(S)-(4-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 100669848
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462
(3R)-N-benzhydryl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780299
(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 37152907
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 1078436) is (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KPOSPAWREPGRDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-20-14-16-24(17-15-20)32(30,31)28-18-8-13-23(19-28)26(29)27-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,23,25H,8,13,18-19H2,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 1078436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).