3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide

C14H17ClN2O2S — CID 47314929

IUPAC3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H17ClN2O2S/c1-17(12-5-3-2-4-6-12)20(18,19)13-8-7-11(10-16)14(15)9-13/h7-9,12H,2-6H2,1H3
InChIKeyCKRDFXZPAGUJAG-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.16
Rot. Bonds3

About 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide

3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide (PubChem CID 47314929) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide
PubChem CID47314929
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H17ClN2O2S/c1-17(12-5-3-2-4-6-12)20(18,19)13-8-7-11(10-16)14(15)9-13/h7-9,12H,2-6H2,1H3
InChIKeyCKRDFXZPAGUJAG-UHFFFAOYSA-N
XLogP3.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide (CID 47314929) is 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide?
The InChIKey is CKRDFXZPAGUJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-17(12-5-3-2-4-6-12)20(18,19)13-8-7-11(10-16)14(15)9-13/h7-9,12H,2-6H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide?
3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide has a molecular weight of 312.82 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-cyclohexyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 47314929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).