2-chloro-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 81743
• Molecular Formular: C12H12ClN3O4S
• Molecular Mass: 329.75938
• Monoisotopic Mass: 329.02370456
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)CCl)Nc1noc(c1)C
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C12H12ClN3O4S/c1-8-6-11(15-20-8)16-21(18,19)10-4-2-9(3-5-10)14-12(17)7-13/h2-6H,7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: KOSZDYWVAWNFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide
• Synonyms: 2-chloro-N-(4-{[(5-methylisoxazol-3-yl)amino]sulphonyl}phenyl)acetamide

Database IDs

• MDL Number: MFCD01474448
• PubChem SID: 162068862
• PubChem CID: 2777706

CALCULATED PROPERTIES

• Acid pKa: 7.3775096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3894619
• LogD (pH = 7.4): 1.131365
• Log P: 1.3945296
• Molar Refractivity: 79.4116 cm^3
• Polarizability: 29.83993 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true