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

• ChemBase ID: 229235
• Molecular Formular: C16H16Cl2N2O3S
• Molecular Mass: 387.28084
• Monoisotopic Mass: 386.02586874
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cc(NC(=O)CCl)c(cc1)Cl
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CCl)Cl)c1ccccc1
• InChI: InChI=1S/C16H16Cl2N2O3S/c1-2-20(12-6-4-3-5-7-12)24(22,23)13-8-9-14(18)15(10-13)19-16(21)11-17/h3-10H,2,11H2,1H3,(H,19,21)
• InChIKey: RTOJPLMXQBOMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725649
• PubChem SID: 164285145
• PubChem CID: 5016176

CALCULATED PROPERTIES

• Acid pKa: 11.929897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4204938
• LogD (pH = 7.4): 3.4204817
• Log P: 3.420494
• Molar Refractivity: 96.9565 cm^3
• Polarizability: 37.538773 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.37

Product Information

• Purity: 95%