2-chloro-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]acetamide

• ChemBase ID: 252361
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(c(c1)C)C)N(C)C
• Canonical SMILES: ClCC(=O)Nc1cc(cc(c1C)C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H17ClN2O3S/c1-8-5-10(19(17,18)15(3)4)6-11(9(8)2)14-12(16)7-13/h5-6H,7H2,1-4H3,(H,14,16)
• InChIKey: VHCQZUHMZJPKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]acetamide
• Synonyms: 2-chloro-N-{5-[(dimethylamino)sulfonyl]-2,3-dimethylphenyl}acetamide

Database IDs

• MDL Number: MFCD09392374
• PubChem SID: 164308271
• PubChem CID: 22108617

CALCULATED PROPERTIES

• Acid pKa: 13.053715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8285257
• LogD (pH = 7.4): 1.8285247
• Log P: 1.8285257
• Molar Refractivity: 77.7079 cm^3
• Polarizability: 29.601362 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%