2-chloro-N-{4-[methyl(propan-2-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 251642
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(N(C(C)C)C)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C12H17ClN2O3S/c1-9(2)15(3)19(17,18)11-6-4-10(5-7-11)14-12(16)8-13/h4-7,9H,8H2,1-3H3,(H,14,16)
• InChIKey: YUJNROMKMCDRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[methyl(propan-2-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[isopropyl(methyl)sulfamoyl]phenyl}acetamide
• Synonyms: 2-chloro-N-(4-{[isopropyl(methyl)amino]sulfonyl}phenyl)acetamide

Database IDs

• MDL Number: MFCD09040357
• PubChem SID: 164307552
• PubChem CID: 16226933

CALCULATED PROPERTIES

• Acid pKa: 12.7107725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5750659
• LogD (pH = 7.4): 1.5750638
• Log P: 1.5750659
• Molar Refractivity: 76.7929 cm^3
• Polarizability: 29.746572 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%