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

C18H22ClN3O3S — CID 174203910

IUPAC2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
SMILESCC1CCN(C(=O)NC/C=C/S(C)(=O)=O)C(c2cccc(C#N)c2Cl)C1
InChIInChI=1S/C18H22ClN3O3S/c1-13-7-9-22(18(23)21-8-4-10-26(2,24)25)16(11-13)15-6-3-5-14(12-20)17(15)19/h3-6,10,13,16H,7-9,11H2,1-2H3,(H,21,23)/b10-4+
InChIKeyRPVCRGTTWPSSDM-ONNFQVAWSA-N
MW395.91 g/mol
LogP3.25
Rot. Bonds4

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

2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide (PubChem CID 174203910) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
PubChem CID174203910
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
SMILESCC1CCN(C(=O)NC/C=C/S(C)(=O)=O)C(c2cccc(C#N)c2Cl)C1
InChIInChI=1S/C18H22ClN3O3S/c1-13-7-9-22(18(23)21-8-4-10-26(2,24)25)16(11-13)15-6-3-5-14(12-20)17(15)19/h3-6,10,13,16H,7-9,11H2,1-2H3,(H,21,23)/b10-4+
InChIKeyRPVCRGTTWPSSDM-ONNFQVAWSA-N
XLogP3.25
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 51083459
N-[1-(2-chloro-6-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 71978582
N-[1-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72012390
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72130794
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The IUPAC name of 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide (CID 174203910) is 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The canonical SMILES for 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide is CC1CCN(C(=O)NC/C=C/S(C)(=O)=O)C(c2cccc(C#N)c2Cl)C1.
What is the InChIKey of 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The InChIKey is RPVCRGTTWPSSDM-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-13-7-9-22(18(23)21-8-4-10-26(2,24)25)16(11-13)15-6-3-5-14(12-20)17(15)19/h3-6,10,13,16H,7-9,11H2,1-2H3,(H,21,23)/b10-4+.
What are the key properties of 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 174203910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).