2-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide

• ChemBase ID: 229272
• Molecular Formular: C13H19ClN2O3S
• Molecular Mass: 318.81956
• Monoisotopic Mass: 318.08049116
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1C)NC(=O)CCl)CC
• InChI: InChI=1S/C13H19ClN2O3S/c1-4-16(5-2)20(18,19)12-8-11(7-6-10(12)3)15-13(17)9-14/h6-8H,4-5,9H2,1-3H3,(H,15,17)
• InChIKey: WKGXLOYZXZMPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
• Synonyms: 2-Chloro-N-(3-diethylsulfamoyl-4-methyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03147358
• PubChem SID: 164285182
• PubChem CID: 3409404

CALCULATED PROPERTIES

• Acid pKa: 13.25633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0287201
• LogD (pH = 7.4): 2.0287197
• Log P: 2.0287201
• Molar Refractivity: 82.1639 cm^3
• Polarizability: 31.502926 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%