2-chloro-N-[3-(dimethylsulfamoyl)phenyl]acetamide

• ChemBase ID: 229263
• Molecular Formular: C10H13ClN2O3S
• Molecular Mass: 276.73982
• Monoisotopic Mass: 276.03354097
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1)N(C)C
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H13ClN2O3S/c1-13(2)17(15,16)9-5-3-4-8(6-9)12-10(14)7-11/h3-6H,7H2,1-2H3,(H,12,14)
• InChIKey: XZQSUXMCKHXSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(dimethylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(dimethylsulfamoyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(3-dimethylsulfamoyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03147349
• PubChem SID: 164285173
• PubChem CID: 3409328

CALCULATED PROPERTIES

• Acid pKa: 12.960688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8016829
• LogD (pH = 7.4): 0.80168176
• Log P: 0.8016829
• Molar Refractivity: 67.6255 cm^3
• Polarizability: 26.095938 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 78°C
• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%