4-cyano-N-(2-methylpropyl)benzene-1-sulfonamide

• ChemBase ID: 243421
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: S(=O)(=O)(NCC(C)C)c1ccc(C#N)cc1
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C11H14N2O2S/c1-9(2)8-13-16(14,15)11-5-3-10(7-12)4-6-11/h3-6,9,13H,8H2,1-2H3
• InChIKey: JEKHWMYOOYINTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-(2-methylpropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-N-(2-methylpropyl)benzenesulfonamide
• Synonyms: 4-cyano-N-(2-methylpropyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD08872093
• PubChem SID: 164299331
• PubChem CID: 8469380

CALCULATED PROPERTIES

• Acid pKa: 9.988954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9033395
• LogD (pH = 7.4): 1.902362
• Log P: 1.903352
• Molar Refractivity: 62.5784 cm^3
• Polarizability: 24.8074 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%