2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide

C17H20ClN3O3S — CID 174208545

IUPAC2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)C=CCNC(=O)N1CCCCC1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H20ClN3O3S/c1-25(23,24)10-4-8-20-17(22)21-9-3-2-5-16(21)13-6-7-14(12-19)15(18)11-13/h4,6-7,10-11,16H,2-3,5,8-9H2,1H3,(H,20,22)
InChIKeyOBFFMYQQCBRHRX-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.01
Rot. Bonds4

About 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide

2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide (PubChem CID 174208545) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide
PubChem CID174208545
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)C=CCNC(=O)N1CCCCC1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H20ClN3O3S/c1-25(23,24)10-4-8-20-17(22)21-9-3-2-5-16(21)13-6-7-14(12-19)15(18)11-13/h4,6-7,10-11,16H,2-3,5,8-9H2,1H3,(H,20,22)
InChIKeyOBFFMYQQCBRHRX-UHFFFAOYSA-N
XLogP3.01
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.01
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-(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
3-[1-(3-Chlorophenyl)propyl]-1-methyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72018006
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide (CID 174208545) is 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide is CS(=O)(=O)C=CCNC(=O)N1CCCCC1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide?
The InChIKey is OBFFMYQQCBRHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-25(23,24)10-4-8-20-17(22)21-9-3-2-5-16(21)13-6-7-14(12-19)15(18)11-13/h4,6-7,10-11,16H,2-3,5,8-9H2,1H3,(H,20,22).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide?
2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide has a molecular weight of 381.89 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide is sourced from PubChem (CID 174208545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).