2-chloro-N-[4-(dimethylsulfamoyl)phenyl]acetamide

• ChemBase ID: 27091
• Molecular Formular: C10H13ClN2O3S
• Molecular Mass: 276.73982
• Monoisotopic Mass: 276.03354097
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CCl)cc1)N(C)C
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H13ClN2O3S/c1-13(2)17(15,16)9-5-3-8(4-6-9)12-10(14)7-11/h3-6H,7H2,1-2H3,(H,12,14)
• InChIKey: FKMWGZIUAHMKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(dimethylsulfamoyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(dimethylsulfamoyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-{4-[(dimethylamino)sulfonyl]-phenyl}acetamide; 2-Chloro-N-(4-dimethylsulfamoyl-phenyl)-acetamide

Database IDs

• CAS Number: 23280-39-9
• MDL Number: MFCD01671425
• PubChem SID: 160990398
• PubChem CID: 31826

CALCULATED PROPERTIES

• Acid pKa: 12.712104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8016829
• LogD (pH = 7.4): 0.80168086
• Log P: 0.8016829
• Molar Refractivity: 67.6255 cm^3
• Polarizability: 26.095781 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.429

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%