2,2-dichloro-2-{[(3-chlorophenyl)amino]sulfanyl}-N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 78795
• Molecular Formular: C16H15Cl3N2OS
• Molecular Mass: 389.7271
• Monoisotopic Mass: 387.99706715
• SMILES: N(c1c(cccc1C)C)C(=O)C(SNc1cc(ccc1)Cl)(Cl)Cl
• Canonical SMILES: Clc1cccc(c1)NSC(C(=O)Nc1c(C)cccc1C)(Cl)Cl
• InChI: InChI=1S/C16H15Cl3N2OS/c1-10-5-3-6-11(2)14(10)20-15(22)16(18,19)23-21-13-8-4-7-12(17)9-13/h3-9,21H,1-2H3,(H,20,22)
• InChIKey: HGJBSUNESPFFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-2-{[(3-chlorophenyl)amino]sulfanyl}-N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2,2-dichloro-2-{[(3-chlorophenyl)amino]sulfanyl}-N-(2,6-dimethylphenyl)acetamide
• Synonyms: N1-(2,6-dimethylphenyl)-2,2-dichloro-2-[(3-chloroanilino)thio]acetamide

Database IDs

• MDL Number: MFCD00116221
• PubChem SID: 162043558
• PubChem CID: 2774280

CALCULATED PROPERTIES

• Acid pKa: 12.325239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.7918587
• LogD (pH = 7.4): 6.791854
• Log P: 6.7918587
• Molar Refractivity: 103.825 cm^3
• Polarizability: 38.11803 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false