2-chloro-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide

• ChemBase ID: 234031
• Molecular Formular: C11H15ClN2O4S
• Molecular Mass: 306.7658
• Monoisotopic Mass: 306.04410565
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)OC)N(C)C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1OC)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H15ClN2O4S/c1-14(2)19(16,17)8-4-5-10(18-3)9(6-8)13-11(15)7-12/h4-6H,7H2,1-3H3,(H,13,15)
• InChIKey: ZWSWUMFXULIUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336103
• PubChem SID: 164289941
• PubChem CID: 3847082

CALCULATED PROPERTIES

• Acid pKa: 11.713831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6440114
• LogD (pH = 7.4): 0.6439916
• Log P: 0.6440116
• Molar Refractivity: 74.0887 cm^3
• Polarizability: 28.65238 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.888

Product Information

• Purity: 95%