2-cyano-2,2-dimethylethane-1-sulfonamide

• ChemBase ID: 246416
• Molecular Formular: C5H10N2O2S
• Molecular Mass: 162.2101
• Monoisotopic Mass: 162.04629857
• SMILES: S(=O)(=O)(CC(C#N)(C)C)N
• Canonical SMILES: N#CC(CS(=O)(=O)N)(C)C
• InChI: InChI=1S/C5H10N2O2S/c1-5(2,3-6)4-10(7,8)9/h4H2,1-2H3,(H2,7,8,9)
• InChIKey: FYOWZIDNYBPKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2,2-dimethylethane-1-sulfonamide
• IUPAC Traditional name: 2-cyano-2,2-dimethylethanesulfonamide
• Synonyms: 2-cyano-2,2-dimethylethane-1-sulfonamide

Database IDs

• PubChem SID: 164302326
• PubChem CID: 71757989

CALCULATED PROPERTIES

• Acid pKa: 10.330325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5111205
• LogD (pH = 7.4): -0.5115662
• Log P: -0.51111484
• Molar Refractivity: 37.0295 cm^3
• Polarizability: 15.190567 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.928

Product Information

• Purity: 95%