(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C24H31FN2O5S — CID 26707853

IUPAC(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC
InChIInChI=1S/C24H31FN2O5S/c1-4-31-22-13-8-18(15-23(22)32-5-2)17(3)26-24(28)19-7-6-14-27(16-19)33(29,30)21-11-9-20(25)10-12-21/h8-13,15,17,19H,4-7,14,16H2,1-3H3,(H,26,28)/t17-,19+/m1/s1
InChIKeyOLBBJLSVGJSCJQ-MJGOQNOKSA-N
MW478.59 g/mol
LogP3.90
Rot. Bonds9

About (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 26707853) has the molecular formula C24H31FN2O5S and a molecular weight of 478.59 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID26707853
Molecular FormulaC24H31FN2O5S
Molecular Weight478.59 g/mol
Exact Mass478.19
IUPAC Name(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC
InChIInChI=1S/C24H31FN2O5S/c1-4-31-22-13-8-18(15-23(22)32-5-2)17(3)26-24(28)19-7-6-14-27(16-19)33(29,30)21-11-9-20(25)10-12-21/h8-13,15,17,19H,4-7,14,16H2,1-3H3,(H,26,28)/t17-,19+/m1/s1
InChIKeyOLBBJLSVGJSCJQ-MJGOQNOKSA-N
XLogP3.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 125075665
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41025315
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92684371
1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 17440165
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 40790617
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 30401696
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
1-benzyl-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 46773192
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-(2-methylphenyl)propyl]piperidine-3-carboxamide
CID 100671673

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 26707853) is (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC.
What is the InChIKey of (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is OLBBJLSVGJSCJQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H31FN2O5S/c1-4-31-22-13-8-18(15-23(22)32-5-2)17(3)26-24(28)19-7-6-14-27(16-19)33(29,30)21-11-9-20(25)10-12-21/h8-13,15,17,19H,4-7,14,16H2,1-3H3,(H,26,28)/t17-,19+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 26707853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).