(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C23H29FN2O5S — CID 125075665

IUPAC(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H29FN2O5S/c1-4-20(16-7-12-21(30-2)22(14-16)31-3)25-23(27)17-6-5-13-26(15-17)32(28,29)19-10-8-18(24)9-11-19/h7-12,14,17,20H,4-6,13,15H2,1-3H3,(H,25,27)/t17-,20+/m0/s1
InChIKeyRIRCRIAJMJHEKK-FXAWDEMLSA-N
MW464.56 g/mol
LogP3.51
Rot. Bonds8

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

(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125075665) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125075665
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H29FN2O5S/c1-4-20(16-7-12-21(30-2)22(14-16)31-3)25-23(27)17-6-5-13-26(15-17)32(28,29)19-10-8-18(24)9-11-19/h7-12,14,17,20H,4-6,13,15H2,1-3H3,(H,25,27)/t17-,20+/m0/s1
InChIKeyRIRCRIAJMJHEKK-FXAWDEMLSA-N
XLogP3.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 125058830
N-[1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 133167146
(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042906
(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125057960
(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26707853
(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95877813
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 100676462
N-[1-(3-chlorophenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55583558
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 125075665) is (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is RIRCRIAJMJHEKK-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-4-20(16-7-12-21(30-2)22(14-16)31-3)25-23(27)17-6-5-13-26(15-17)32(28,29)19-10-8-18(24)9-11-19/h7-12,14,17,20H,4-6,13,15H2,1-3H3,(H,25,27)/t17-,20+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 3.51, 8 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-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125075665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).