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

• ChemBase ID: 251669
• Molecular Formular: C11H15ClN2O4S
• Molecular Mass: 306.7658
• Monoisotopic Mass: 306.04410565
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1OC)N(C)C
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N(C)C)OC
• InChI: InChI=1S/C11H15ClN2O4S/c1-14(2)19(16,17)10-6-8(13-11(15)7-12)4-5-9(10)18-3/h4-6H,7H2,1-3H3,(H,13,15)
• InChIKey: LDKUUMITLKKHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]acetamide
• Synonyms: 2-chloro-N-{3-[(dimethylamino)sulfonyl]-4-methoxyphenyl}acetamide

Database IDs

• MDL Number: MFCD08239632
• PubChem SID: 164307579
• PubChem CID: 9167399

CALCULATED PROPERTIES

• Acid pKa: 13.382132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6440116
• LogD (pH = 7.4): 0.6440112
• Log P: 0.6440116
• Molar Refractivity: 74.0887 cm^3
• Polarizability: 28.653648 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.998

Product Information

• Purity: 95%