(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H28N2O3S — CID 125073136

IUPAC(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-16-6-10-19(11-7-16)18(3)23-22(25)20-5-4-14-24(15-20)28(26,27)21-12-8-17(2)9-13-21/h6-13,18,20H,4-5,14-15H2,1-3H3,(H,23,25)/t18-,20-/m0/s1
InChIKeyHPLJXAHFIFRPRT-ICSRJNTNSA-N
MW400.54 g/mol
LogP3.58
Rot. Bonds5

About (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125073136) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125073136
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-16-6-10-19(11-7-16)18(3)23-22(25)20-5-4-14-24(15-20)28(26,27)21-12-8-17(2)9-13-21/h6-13,18,20H,4-5,14-15H2,1-3H3,(H,23,25)/t18-,20-/m0/s1
InChIKeyHPLJXAHFIFRPRT-ICSRJNTNSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 92821014
(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071806
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]piperidine-3-carboxamide
CID 100659484
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-ethylphenyl)ethyl]piperidine-3-carboxamide
CID 100678013
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 100800595

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 125073136) is (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is HPLJXAHFIFRPRT-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-6-10-19(11-7-16)18(3)23-22(25)20-5-4-14-24(15-20)28(26,27)21-12-8-17(2)9-13-21/h6-13,18,20H,4-5,14-15H2,1-3H3,(H,23,25)/t18-,20-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125073136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).