4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile

C15H19NO2S — CID 114486064

IUPAC4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C15H19NO2S/c1-12-9-13(10-16)7-8-14(12)11-19(17,18)15-5-3-2-4-6-15/h7-9,15H,2-6,11H2,1H3
InChIKeyDEFTYLIRUBUWES-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.11
Rot. Bonds3

About 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile

4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile (PubChem CID 114486064) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
PubChem CID114486064
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C15H19NO2S/c1-12-9-13(10-16)7-8-14(12)11-19(17,18)15-5-3-2-4-6-15/h7-9,15H,2-6,11H2,1H3
InChIKeyDEFTYLIRUBUWES-UHFFFAOYSA-N
XLogP3.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
CID 114486065
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
2-(cyclohexylsulfonylmethyl)-4-fluorobenzonitrile
CID 107909308
4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
CID 114486330
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
CID 114482347
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
CID 114480410
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile?
The IUPAC name of 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile (CID 114486064) is 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1CS(=O)(=O)C1CCCCC1.
What is the InChIKey of 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile?
The InChIKey is DEFTYLIRUBUWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-12-9-13(10-16)7-8-14(12)11-19(17,18)15-5-3-2-4-6-15/h7-9,15H,2-6,11H2,1H3.
What are the key properties of 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile?
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile has a molecular weight of 277.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile is sourced from PubChem (CID 114486064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).