4-amino-N-(butan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 21928
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(NC(CC)C)c1ccc(N)cc1
• Canonical SMILES: CCC(NS(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C10H16N2O2S/c1-3-8(2)12-15(13,14)10-6-4-9(11)5-7-10/h4-8,12H,3,11H2,1-2H3
• InChIKey: MHZQWYQBRRHREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(butan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(sec-butyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(sec-butyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD04035142
• PubChem SID: 160985235
• PubChem CID: 4713533

CALCULATED PROPERTIES

• Acid pKa: 10.928472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2695795
• LogD (pH = 7.4): 1.2698137
• Log P: 1.269932
• Molar Refractivity: 61.5044 cm^3
• Polarizability: 24.114384 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false