(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C25H34N2O3S — CID 38012103

IUPAC(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(C)c1
InChIInChI=1S/C25H34N2O3S/c1-19-13-14-24(20(2)17-19)21(3)26-25(28)23-12-7-15-27(18-23)31(29,30)16-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-14,17,21,23H,7-8,11-12,15-16,18H2,1-3H3,(H,26,28)/t21-,23+/m1/s1
InChIKeyRCNPHSASMUXAJQ-GGAORHGYSA-N
MW442.63 g/mol
LogP4.16
Rot. Bonds8

About (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 38012103) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID38012103
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(C)c1
InChIInChI=1S/C25H34N2O3S/c1-19-13-14-24(20(2)17-19)21(3)26-25(28)23-12-7-15-27(18-23)31(29,30)16-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-14,17,21,23H,7-8,11-12,15-16,18H2,1-3H3,(H,26,28)/t21-,23+/m1/s1
InChIKeyRCNPHSASMUXAJQ-GGAORHGYSA-N
XLogP4.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125088225
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125049400
N-[1-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43909641
(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125077423
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92684371
(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94016222
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
CID 53282828
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
(3R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 93488028
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 38012103) is (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(C)c1.
What is the InChIKey of (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is RCNPHSASMUXAJQ-GGAORHGYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-19-13-14-24(20(2)17-19)21(3)26-25(28)23-12-7-15-27(18-23)31(29,30)16-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-14,17,21,23H,7-8,11-12,15-16,18H2,1-3H3,(H,26,28)/t21-,23+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 442.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 38012103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).