2,2-dichloro-2-{[(2,4-dichlorophenyl)amino]sulfanyl}-N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 78796
• Molecular Formular: C16H14Cl4N2OS
• Molecular Mass: 424.17216
• Monoisotopic Mass: 421.9580948
• SMILES: N(c1c(cccc1C)C)C(=O)C(SNc1ccc(cc1Cl)Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NSC(C(=O)Nc1c(C)cccc1C)(Cl)Cl
• InChI: InChI=1S/C16H14Cl4N2OS/c1-9-4-3-5-10(2)14(9)21-15(23)16(19,20)24-22-13-7-6-11(17)8-12(13)18/h3-8,22H,1-2H3,(H,21,23)
• InChIKey: UUJABNFKJRQHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-2-{[(2,4-dichlorophenyl)amino]sulfanyl}-N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2,2-dichloro-2-{[(2,4-dichlorophenyl)amino]sulfanyl}-N-(2,6-dimethylphenyl)acetamide
• Synonyms: N1-(2,6-dimethylphenyl)-2,2-dichloro-2-[(2,4-dichloroanilino)thio]acetamide

Database IDs

• MDL Number: MFCD00116222
• PubChem SID: 162043559
• PubChem CID: 2774282

CALCULATED PROPERTIES

• Acid pKa: 11.428543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.395903
• LogD (pH = 7.4): 7.395864
• Log P: 7.3959036
• Molar Refractivity: 108.6298 cm^3
• Polarizability: 40.04189 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false