2-cyano-N-{4-[(dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 36867
• Molecular Formular: C14H14N4O4S
• Molecular Mass: 334.35036
• Monoisotopic Mass: 334.07357595
• SMILES: C(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1c(c(C)no1)C)C#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
• InChI: InChI=1S/C14H14N4O4S/c1-9-10(2)17-22-14(9)18-23(20,21)12-5-3-11(4-6-12)16-13(19)7-8-15/h3-6,18H,7H2,1-2H3,(H,16,19)
• InChIKey: OJRYIUWXXBRFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-{4-[(dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-cyano-N-{4-[(dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}acetamide
• Synonyms: 2-Cyano-N-(4-{[(3,4-dimethylisoxazol-5-yl)amino]-sulfonyl}phenyl)acetamide

Database IDs

• MDL Number: MFCD03394770
• PubChem SID: 161000174
• PubChem CID: 4189377

CALCULATED PROPERTIES

• Acid pKa: 5.62552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5401217
• LogD (pH = 7.4): -0.14305851
• Log P: 0.74742675
• Molar Refractivity: 83.4046 cm^3
• Polarizability: 31.40887 Å^3
• Polar Surface Area: 125.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false