2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile

C15H18ClNO2S — CID 64689729

IUPAC2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO2S/c1-2-11-3-4-12(10-17)15(9-11)20(18,19)14-7-5-13(16)6-8-14/h5-8,11-12,15H,2-4,9H2,1H3
InChIKeyCPRLXUTXGXTSCM-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.83
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile

2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile (PubChem CID 64689729) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile
PubChem CID64689729
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO2S/c1-2-11-3-4-12(10-17)15(9-11)20(18,19)14-7-5-13(16)6-8-14/h5-8,11-12,15H,2-4,9H2,1H3
InChIKeyCPRLXUTXGXTSCM-UHFFFAOYSA-N
XLogP3.83
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 64689734
4-ethyl-2-(4-propan-2-ylphenyl)sulfonylcyclohexan-1-amine
CID 64639594
4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile
CID 64690426
2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile
CID 64689938
2-(benzenesulfonyl)-4-ethyl-N-methylcyclohexan-1-amine
CID 62917554
2-(2-chlorophenyl)sulfinyl-4-ethylcyclohexane-1-carbonitrile
CID 64690449
2-(3-chloro-4-fluorophenyl)sulfonylcyclopentane-1-carbonitrile
CID 64691826
tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate
CID 116688138
2-[cyclopropylmethyl(methyl)amino]-4-ethylcyclohexane-1-carbonitrile
CID 55026446
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691796
2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile
CID 43292922
1-chloro-4-(4-ethyl-2-fluorocyclohexyl)benzene
CID 57222573

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile (CID 64689729) is 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)C(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is CPRLXUTXGXTSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-2-11-3-4-12(10-17)15(9-11)20(18,19)14-7-5-13(16)6-8-14/h5-8,11-12,15H,2-4,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile?
2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 311.83 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64689729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).