(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C25H34N2O3S — CID 125049400

IUPAC(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
InChIInChI=1S/C25H34N2O3S/c1-3-21-13-15-23(16-14-21)20(2)26-25(28)24-12-7-17-27(19-24)31(29,30)18-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,20,24H,3,7-8,11-12,17-19H2,1-2H3,(H,26,28)/t20-,24+/m1/s1
InChIKeyOOCDGPNKGLXHKC-YKSBVNFPSA-N
MW442.63 g/mol
LogP4.10
Rot. Bonds9

About (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 125049400) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID125049400
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
InChIInChI=1S/C25H34N2O3S/c1-3-21-13-15-23(16-14-21)20(2)26-25(28)24-12-7-17-27(19-24)31(29,30)18-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,20,24H,3,7-8,11-12,17-19H2,1-2H3,(H,26,28)/t20-,24+/m1/s1
InChIKeyOOCDGPNKGLXHKC-YKSBVNFPSA-N
XLogP4.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125077423
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92684371
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
N-[1-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43909641
(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94027770
(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 38012103
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662
(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92685862
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125088225

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 125049400) is (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is CCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is OOCDGPNKGLXHKC-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-3-21-13-15-23(16-14-21)20(2)26-25(28)24-12-7-17-27(19-24)31(29,30)18-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,20,24H,3,7-8,11-12,17-19H2,1-2H3,(H,26,28)/t20-,24+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 442.63 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 125049400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).