2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide

C18H22ClN3O2S — CID 170718513

IUPAC2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide
SMILESCC1CCN(C(=O)NC/C=C\S(C)=O)C(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C18H22ClN3O2S/c1-13-6-8-22(18(23)21-7-3-9-25(2)24)17(10-13)14-4-5-15(12-20)16(19)11-14/h3-5,9,11,13,17H,6-8,10H2,1-2H3,(H,21,23)/b9-3-
InChIKeyXLPBXBZAHOOANY-OQFOIZHKSA-N
MW379.91 g/mol
LogP3.59
Rot. Bonds4

About 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide

2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide (PubChem CID 170718513) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide
PubChem CID170718513
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide
SMILESCC1CCN(C(=O)NC/C=C\S(C)=O)C(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C18H22ClN3O2S/c1-13-6-8-22(18(23)21-7-3-9-25(2)24)17(10-13)14-4-5-15(12-20)16(19)11-14/h3-5,9,11,13,17H,6-8,10H2,1-2H3,(H,21,23)/b9-3-
InChIKeyXLPBXBZAHOOANY-OQFOIZHKSA-N
XLogP3.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72012390
4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720159
4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720163
N-[1-(3-chlorophenyl)propyl]-3-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72129324
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 122146742
(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718462
(2R,4S)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718493
(2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide
CID 170718617
(2S,4R)-2-(4-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718653
(2R,4S)-2-(4-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718658
(2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718676
(2R,4S)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718680

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide (CID 170718513) is 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide is CC1CCN(C(=O)NC/C=C\S(C)=O)C(c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide?
The InChIKey is XLPBXBZAHOOANY-OQFOIZHKSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-13-6-8-22(18(23)21-7-3-9-25(2)24)17(10-13)14-4-5-15(12-20)16(19)11-14/h3-5,9,11,13,17H,6-8,10H2,1-2H3,(H,21,23)/b9-3-.
What are the key properties of 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide?
2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide has a molecular weight of 379.91 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 170718513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).