3-amino-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 87940
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: O=S(=O)(c1cc(ccc1)N)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)N)C
• InChI: InChI=1S/C9H14N2O2S/c1-7(2)11-14(12,13)9-5-3-4-8(10)6-9/h3-7,11H,10H2,1-2H3
• InChIKey: NIUZLEBXTLRCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-isopropylbenzenesulfonamide
• Synonyms: 3-Amino-N-isopropylbenzenesulphonamide 98%

Database IDs

• CAS Number: 118837-66-4
• MDL Number: MFCD09027278
• PubChem SID: 162074980
• PubChem CID: 16792141

CALCULATED PROPERTIES

• Acid pKa: 10.251317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7470664
• LogD (pH = 7.4): 0.746864
• Log P: 0.7474097
• Molar Refractivity: 56.9804 cm^3
• Polarizability: 22.27921 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant