N-(2-methylpropyl)methanesulfonamide

• ChemBase ID: 798975
• Molecular Formular: C5H13NO2S
• Molecular Mass: 151.22722
• Monoisotopic Mass: 151.06669966
• SMILES: S(=O)(=O)(NCC(C)C)C
• Canonical SMILES: CC(CNS(=O)(=O)C)C
• InChI: InChI=1S/C5H13NO2S/c1-5(2)4-6-9(3,7)8/h5-6H,4H2,1-3H3
• InChIKey: XBGDRQUFMJRVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)methanesulfonamide
• IUPAC Traditional name: N-(2-methylpropyl)methanesulfonamide
• Synonyms: isobutyl(methyl)sulfonamide

CALCULATED PROPERTIES

• Acid pKa: 11.842084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06727045
• LogD (pH = 7.4): -0.067284174
• Log P: -0.06727027
• Molar Refractivity: 36.7078 cm^3
• Polarizability: 15.289347 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%