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

• ChemBase ID: 229369
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1C)N(C)C
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C11H15ClN2O3S/c1-8-4-5-9(13-11(15)7-12)6-10(8)18(16,17)14(2)3/h4-6H,7H2,1-3H3,(H,13,15)
• InChIKey: ZIIIFUAOQPEVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965873
• PubChem SID: 164285279
• PubChem CID: 3727485

CALCULATED PROPERTIES

• Acid pKa: 13.2566595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3151042
• LogD (pH = 7.4): 1.3151037
• Log P: 1.3151042
• Molar Refractivity: 72.6667 cm^3
• Polarizability: 27.848736 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%