(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C21H24F2N2O3S — CID 28579455

IUPAC(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C21H24F2N2O3S/c22-18-11-4-12-19(23)20(18)24-21(26)17-10-5-13-25(15-17)29(27,28)14-6-9-16-7-2-1-3-8-16/h1-4,7-8,11-12,17H,5-6,9-10,13-15H2,(H,24,26)/t17-/m0/s1
InChIKeyXRJHYXKJRAZEMM-KRWDZBQOSA-N
MW422.50 g/mol
LogP3.58
Rot. Bonds7

About (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 28579455) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID28579455
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C21H24F2N2O3S/c22-18-11-4-12-19(23)20(18)24-21(26)17-10-5-13-25(15-17)29(27,28)14-6-9-16-7-2-1-3-8-16/h1-4,7-8,11-12,17H,5-6,9-10,13-15H2,(H,24,26)/t17-/m0/s1
InChIKeyXRJHYXKJRAZEMM-KRWDZBQOSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2,4-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92683451
(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92671968
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28567196
(3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94864406
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521
(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 94864145
(3R)-N-(3-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 99949692
N-(4-phenylmethoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916267
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 28579455) is (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is O=C(Nc1c(F)cccc1F)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is XRJHYXKJRAZEMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c22-18-11-4-12-19(23)20(18)24-21(26)17-10-5-13-25(15-17)29(27,28)14-6-9-16-7-2-1-3-8-16/h1-4,7-8,11-12,17H,5-6,9-10,13-15H2,(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 28579455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).