4-amino-N-(3-methylbutyl)benzene-1-sulfonamide

• ChemBase ID: 245199
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCC(C)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C11H18N2O2S/c1-9(2)7-8-13-16(14,15)11-5-3-10(12)4-6-11/h3-6,9,13H,7-8,12H2,1-2H3
• InChIKey: RHQIZSFKTPJDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-methylbutyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(3-methylbutyl)benzenesulfonamide
• Synonyms: 4-amino-N-(3-methylbutyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09805727
• PubChem SID: 164301109
• PubChem CID: 20119142

CALCULATED PROPERTIES

• Acid pKa: 10.937835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5846591
• LogD (pH = 7.4): 1.5848297
• Log P: 1.5849448
• Molar Refractivity: 66.2352 cm^3
• Polarizability: 25.951769 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%