(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C27H38N2O4S — CID 92685862

IUPAC(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
InChIInChI=1S/C27H38N2O4S/c1-21(2)19-26(23-13-15-25(33-3)16-14-23)28-27(30)24-12-7-17-29(20-24)34(31,32)18-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,21,24,26H,7-8,11-12,17-20H2,1-3H3,(H,28,30)/t24-,26-/m0/s1
InChIKeyWVYPWPJDOSVUHE-AHWVRZQESA-N
MW486.68 g/mol
LogP4.57
Rot. Bonds11

About (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 92685862) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID92685862
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
InChIInChI=1S/C27H38N2O4S/c1-21(2)19-26(23-13-15-25(33-3)16-14-23)28-27(30)24-12-7-17-29(20-24)34(31,32)18-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,21,24,26H,7-8,11-12,17-20H2,1-3H3,(H,28,30)/t24-,26-/m0/s1
InChIKeyWVYPWPJDOSVUHE-AHWVRZQESA-N
XLogP4.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659942
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659950
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521
N-[1-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43909641
(3R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100762490
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125049400
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100674518
(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 92646552
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133187702
(3R)-N-(3-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 99949692
(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125077423

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 92685862) is (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is WVYPWPJDOSVUHE-AHWVRZQESA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-21(2)19-26(23-13-15-25(33-3)16-14-23)28-27(30)24-12-7-17-29(20-24)34(31,32)18-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,21,24,26H,7-8,11-12,17-20H2,1-3H3,(H,28,30)/t24-,26-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92685862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).