2-chloro-N-{5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl}acetamide

• ChemBase ID: 230906
• Molecular Formular: C17H19ClN2O4S
• Molecular Mass: 382.86176
• Monoisotopic Mass: 382.07540578
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cc(NC(=O)CCl)c(cc1)OC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CCl)OC)c1ccccc1
• InChI: InChI=1S/C17H19ClN2O4S/c1-3-20(13-7-5-4-6-8-13)25(22,23)14-9-10-16(24-2)15(11-14)19-17(21)12-18/h4-11H,3,12H2,1-2H3,(H,19,21)
• InChIKey: HATLBPWOVVIHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl}acetamide
• Synonyms: 2-Chloro-N-[5-(ethyl-phenyl-sulfamoyl)-2-methoxy-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03964640
• PubChem SID: 164286816
• PubChem CID: 3394088

CALCULATED PROPERTIES

• Acid pKa: 11.712496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6587777
• LogD (pH = 7.4): 2.658758
• Log P: 2.658778
• Molar Refractivity: 98.6149 cm^3
• Polarizability: 38.14616 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.876

Product Information

• Purity: 95%