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

• ChemBase ID: 274154
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C11H9N3O3S/c1-8-5-11(13-17-8)14-18(15,16)10-4-2-3-9(6-10)7-12/h2-6H,1H3,(H,13,14)
• InChIKey: FWNDJGHBNWRRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951506
• PubChem SID: 164330064
• PubChem CID: 8519118

CALCULATED PROPERTIES

• Acid pKa: 5.7762656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3165118
• LogD (pH = 7.4): 0.6046821
• Log P: 1.4755715
• Molar Refractivity: 65.517 cm^3
• Polarizability: 24.85701 Å^3
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%