(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C27H38N2O5S — CID 92684371

IUPAC(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OCC
InChIInChI=1S/C27H38N2O5S/c1-4-33-25-16-15-23(19-26(25)34-5-2)21(3)28-27(30)24-14-9-17-29(20-24)35(31,32)18-10-13-22-11-7-6-8-12-22/h6-8,11-12,15-16,19,21,24H,4-5,9-10,13-14,17-18,20H2,1-3H3,(H,28,30)/t21-,24-/m1/s1
InChIKeyMCDFHTIANGLAJY-ZJSXRUAMSA-N
MW502.68 g/mol
LogP4.34
Rot. Bonds12

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

(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 92684371) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID92684371
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OCC
InChIInChI=1S/C27H38N2O5S/c1-4-33-25-16-15-23(19-26(25)34-5-2)21(3)28-27(30)24-14-9-17-29(20-24)35(31,32)18-10-13-22-11-7-6-8-12-22/h6-8,11-12,15-16,19,21,24H,4-5,9-10,13-14,17-18,20H2,1-3H3,(H,28,30)/t21-,24-/m1/s1
InChIKeyMCDFHTIANGLAJY-ZJSXRUAMSA-N
XLogP4.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125049400
(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125077423
1-benzyl-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 46773192
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
(3R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100762490
(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 38012103
N-[1-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43909641
(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-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26707853
(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019320
(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92685862
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 92684371) is (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OCC.
What is the InChIKey of (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is MCDFHTIANGLAJY-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-4-33-25-16-15-23(19-26(25)34-5-2)21(3)28-27(30)24-14-9-17-29(20-24)35(31,32)18-10-13-22-11-7-6-8-12-22/h6-8,11-12,15-16,19,21,24H,4-5,9-10,13-14,17-18,20H2,1-3H3,(H,28,30)/t21-,24-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92684371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).