3-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide

• ChemBase ID: 285748
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C10H11N3O3S/c1-7-5-10(12-16-7)13-17(14,15)9-4-2-3-8(11)6-9/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: OMKFUEYDLXFJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• Synonyms: 3-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09740140
• PubChem SID: 180671279
• PubChem CID: 14150694

CALCULATED PROPERTIES

• Acid pKa: 5.825387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6450798
• LogD (pH = 7.4): -0.072667815
• Log P: 0.7905494
• Molar Refractivity: 64.4958 cm^3
• Polarizability: 24.162539 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%