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

• ChemBase ID: 66942
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(cccc1)N)S(=O)(=O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccccc1N)C
• InChI: InChI=1S/C9H14N2O2S/c1-7(2)11-14(12,13)9-6-4-3-5-8(9)10/h3-7,11H,10H2,1-2H3
• InChIKey: PFMDLZQSUMZMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 761435-31-8
• MDL Number: MFCD09730175
• PubChem SID: 162032678
• PubChem CID: 16783465

CALCULATED PROPERTIES

• Acid pKa: 10.513494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7473656
• LogD (pH = 7.4): 0.747113
• Log P: 0.7474097
• Molar Refractivity: 56.9804 cm^3
• Polarizability: 22.280867 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

Product Information

• Purity: 95+%; 98%