N-(3-methylbutyl)benzenesulfonamide

• ChemBase ID: 250948
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: S(=O)(=O)(c1ccccc1)NCCC(C)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C11H17NO2S/c1-10(2)8-9-12-15(13,14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
• InChIKey: MHPUMJGHGCVYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)benzenesulfonamide
• IUPAC Traditional name: N-(3-methylbutyl)benzenesulfonamide
• Synonyms: N-(3-methylbutyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD02008019
• PubChem SID: 164306858
• PubChem CID: 835972

CALCULATED PROPERTIES

• Acid pKa: 10.185271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4138627
• LogD (pH = 7.4): 2.4132404
• Log P: 2.4138708
• Molar Refractivity: 61.5348 cm^3
• Polarizability: 24.805408 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%