2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]acetamide

• ChemBase ID: 229261
• Molecular Formular: C12H16Cl2N2O3S
• Molecular Mass: 339.23804
• Monoisotopic Mass: 338.02586874
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CCl)Cl)CC
• InChI: InChI=1S/C12H16Cl2N2O3S/c1-3-16(4-2)20(18,19)9-5-6-10(14)11(7-9)15-12(17)8-13/h5-7H,3-4,8H2,1-2H3,(H,15,17)
• InChIKey: FFUFARRFTVYGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(2-chloro-5-diethylsulfamoyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02698355
• PubChem SID: 164285171
• PubChem CID: 3409326

CALCULATED PROPERTIES

• Acid pKa: 11.931103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1193433
• LogD (pH = 7.4): 2.1193314
• Log P: 2.1193435
• Molar Refractivity: 81.9275 cm^3
• Polarizability: 31.703081 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%