2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide

C13H22N2O3S — CID 82183152

IUPAC2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CS(=O)(=O)CCCC#N)C1CCCCC1
InChIInChI=1S/C13H22N2O3S/c1-15(12-7-3-2-4-8-12)13(16)11-19(17,18)10-6-5-9-14/h12H,2-8,10-11H2,1H3
InChIKeyPXEYNQRSNUQGIU-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.50
Rot. Bonds6

About 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide

2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide (PubChem CID 82183152) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide
PubChem CID82183152
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CS(=O)(=O)CCCC#N)C1CCCCC1
InChIInChI=1S/C13H22N2O3S/c1-15(12-7-3-2-4-8-12)13(16)11-19(17,18)10-6-5-9-14/h12H,2-8,10-11H2,1H3
InChIKeyPXEYNQRSNUQGIU-UHFFFAOYSA-N
XLogP1.50
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-cyclopentyl-N-methylpropanamide
CID 115173721
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186
N-cyclopentyl-2-cyclopentylsulfonyl-N-methylacetamide
CID 166187779
N-cyclohexyl-3-cyclopentyl-N-methylpropanamide
CID 86976959
N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide
CID 82181522
2-[(4-chlorophenyl)methylsulfonyl]-N-cyclohexyl-N-methylacetamide
CID 78852588
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile
CID 82183138
N-cycloheptyl-2-hydroxy-N-methylacetamide
CID 130678772
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfonyl-N-phenylacetamide
CID 39076157
N,N-bis(2-cyanoethyl)-2-[cyclohexyl(methyl)amino]acetamide
CID 86910482
N-cyclohexyl-N-methyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 78852248
N-(4-cyanocyclohexyl)-2-cyclohexyl-N-methylacetamide
CID 116817101

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide (CID 82183152) is 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide is CN(C(=O)CS(=O)(=O)CCCC#N)C1CCCCC1.
What is the InChIKey of 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide?
The InChIKey is PXEYNQRSNUQGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-15(12-7-3-2-4-8-12)13(16)11-19(17,18)10-6-5-9-14/h12H,2-8,10-11H2,1H3.
What are the key properties of 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide?
2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide has a molecular weight of 286.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 82183152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).