4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile

C16H21NO2S — CID 64689734

IUPAC4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H21NO2S/c1-3-13-6-7-14(11-17)16(10-13)20(18,19)15-8-4-12(2)5-9-15/h4-5,8-9,13-14,16H,3,6-7,10H2,1-2H3
InChIKeyBMDASVWLMZBFST-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.49
Rot. Bonds3

About 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile

4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile (PubChem CID 64689734) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
PubChem CID64689734
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H21NO2S/c1-3-13-6-7-14(11-17)16(10-13)20(18,19)15-8-4-12(2)5-9-15/h4-5,8-9,13-14,16H,3,6-7,10H2,1-2H3
InChIKeyBMDASVWLMZBFST-UHFFFAOYSA-N
XLogP3.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile
CID 64689729
4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile
CID 64690426
4-ethyl-2-(4-propan-2-ylphenyl)sulfonylcyclohexan-1-amine
CID 64639594
2-(benzenesulfonyl)-4-ethyl-N-methylcyclohexan-1-amine
CID 62917554
2-(2,5-dimethylphenoxy)-4-ethylcyclohexane-1-carbonitrile
CID 43292294
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate
CID 116688138
2-[cyclopropylmethyl(methyl)amino]-4-ethylcyclohexane-1-carbonitrile
CID 55026446
[(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 99999683
(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
CID 102426584
2-methyl-3-(4-methylphenyl)sulfonylcyclopentan-1-amine
CID 64906105
trans-(1R,2R)-2-(4-methylphenyl)sulfonylcyclopentan-1-ol
CID 13212964

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile (CID 64689734) is 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile is CCC1CCC(C#N)C(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile?
The InChIKey is BMDASVWLMZBFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-13-6-7-14(11-17)16(10-13)20(18,19)15-8-4-12(2)5-9-15/h4-5,8-9,13-14,16H,3,6-7,10H2,1-2H3.
What are the key properties of 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile?
4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile has a molecular weight of 291.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64689734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).