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

• ChemBase ID: 58056
• Molecular Formular: C13H14ClN3O4S
• Molecular Mass: 343.78596
• Monoisotopic Mass: 343.03935462
• SMILES: S(=O)(=O)(Nc1c(c(no1)C)C)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
• InChI: InChI=1S/C13H14ClN3O4S/c1-8-9(2)16-21-13(8)17-22(19,20)11-5-3-10(4-6-11)15-12(18)7-14/h3-6,17H,7H2,1-2H3,(H,15,18)
• InChIKey: JMNBJIYWOZZBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00249609
• PubChem SID: 162062819
• PubChem CID: 713754

CALCULATED PROPERTIES

• Acid pKa: 5.6254587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1272674
• LogD (pH = 7.4): 0.4441021
• Log P: 1.3345933
• Molar Refractivity: 82.8344 cm^3
• Polarizability: 31.5867 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false