4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide

C14H20N2O2S — CID 79195635

IUPAC4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
SMILESCC(C)C(C)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-11(2)12(3)10-16-19(17,18)14-6-4-13(5-7-14)8-9-15/h4-7,11-12,16H,8,10H2,1-3H3
InChIKeyVYOXAFZFTKNLMD-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.32
Rot. Bonds6

About 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide

4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide (PubChem CID 79195635) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
PubChem CID79195635
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
SMILESCC(C)C(C)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-11(2)12(3)10-16-19(17,18)14-6-4-13(5-7-14)8-9-15/h4-7,11-12,16H,8,10H2,1-3H3
InChIKeyVYOXAFZFTKNLMD-UHFFFAOYSA-N
XLogP2.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 79196541
2-[4-(2,3-dimethylbutylsulfamoyl)phenyl]acetic acid
CID 64568245
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 97239384
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide (CID 79195635) is 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide is CC(C)C(C)CNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide?
The InChIKey is VYOXAFZFTKNLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11(2)12(3)10-16-19(17,18)14-6-4-13(5-7-14)8-9-15/h4-7,11-12,16H,8,10H2,1-3H3.
What are the key properties of 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide?
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 79195635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).