5-amino-2-methyl-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 31587
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(N)ccc1C)C
• InChI: InChI=1S/C10H16N2O2S/c1-7(2)12-15(13,14)10-6-9(11)5-4-8(10)3/h4-7,12H,11H2,1-3H3
• InChIKey: KLFUQQSDHFGBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methyl-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-isopropyl-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-N-isopropyl-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD09900775
• PubChem SID: 160994894
• PubChem CID: 17608938

CALCULATED PROPERTIES

• Acid pKa: 10.419539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2594455
• LogD (pH = 7.4): 1.2604461
• Log P: 1.2608311
• Molar Refractivity: 62.0216 cm^3
• Polarizability: 24.04051 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false