4-amino-N-(1,2-oxazol-5-yl)benzene-1-sulfonamide

• ChemBase ID: 798465
• Molecular Formular: C9H9N3O3S
• Molecular Mass: 239.25106
• Monoisotopic Mass: 239.03646216
• SMILES: c1(ccc(cc1)N)S(=O)(=O)Nc1oncc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccno1
• InChI: InChI=1S/C9H9N3O3S/c10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-11-15-9/h1-6,12H,10H2
• InChIKey: CVLLLVDWOLWLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1,2-oxazol-5-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(1,2-oxazol-5-yl)benzenesulfonamide
• Synonyms: 4-amino-n-5-isoxazolylbenzenesulfonamide

Database IDs

• CAS Number: 7758-79-4

CALCULATED PROPERTIES

• Acid pKa: 5.7265377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08820838
• LogD (pH = 7.4): -0.79216236
• Log P: 0.085821554
• Molar Refractivity: 58.2859 cm^3
• Polarizability: 22.413876 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%