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

• ChemBase ID: 21536
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(N)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C9H14N2O2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,10H2,1-2H3
• InChIKey: QYCULOSSKUXFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-isopropylbenzenesulfonamide
• Synonyms: 4-Amino-N-isopropylbenzenesulfonamide

Database IDs

• CAS Number: 53668-35-2
• MDL Number: MFCD03753717
• PubChem SID: 160984843
• PubChem CID: 833666

CALCULATED PROPERTIES

• Acid pKa: 10.92931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.747083
• LogD (pH = 7.4): 0.74729186
• Log P: 0.7474097
• Molar Refractivity: 56.9804 cm^3
• Polarizability: 22.278385 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.882

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%