N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide

C16H22N2O2S — CID 61122477

IUPACN-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC2(C#N)CCC(C)CC2)c1
InChIInChI=1S/C16H22N2O2S/c1-12-6-8-16(11-17,9-7-12)18-21(19,20)15-10-13(2)4-5-14(15)3/h4-5,10,12,18H,6-9H2,1-3H3
InChIKeyWXKUUTXNNBYJSD-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.05
Rot. Bonds3

About N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide

N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide (PubChem CID 61122477) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide
PubChem CID61122477
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC2(C#N)CCC(C)CC2)c1
InChIInChI=1S/C16H22N2O2S/c1-12-6-8-16(11-17,9-7-12)18-21(19,20)15-10-13(2)4-5-14(15)3/h4-5,10,12,18H,6-9H2,1-3H3
InChIKeyWXKUUTXNNBYJSD-UHFFFAOYSA-N
XLogP3.05
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide (CID 61122477) is N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NC2(C#N)CCC(C)CC2)c1.
What is the InChIKey of N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is WXKUUTXNNBYJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-6-8-16(11-17,9-7-12)18-21(19,20)15-10-13(2)4-5-14(15)3/h4-5,10,12,18H,6-9H2,1-3H3.
What are the key properties of N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide?
N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 61122477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).