2,2-dichloro-2-{[(2,4-dichlorophenyl)amino]sulfanyl}-N-phenylacetamide

• ChemBase ID: 78788
• Molecular Formular: C14H10Cl4N2OS
• Molecular Mass: 396.119
• Monoisotopic Mass: 393.92679467
• SMILES: S(C(C(=O)Nc1ccccc1)(Cl)Cl)Nc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NSC(C(=O)Nc1ccccc1)(Cl)Cl
• InChI: InChI=1S/C14H10Cl4N2OS/c15-9-6-7-12(11(16)8-9)20-22-14(17,18)13(21)19-10-4-2-1-3-5-10/h1-8,20H,(H,19,21)
• InChIKey: CDBYDYZEWMJSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00116179
• PubChem SID: 162043551
• PubChem CID: 2774272

CALCULATED PROPERTIES

• Acid pKa: 11.401203
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.36906
• LogD (pH = 7.4): 6.3690186
• Log P: 6.3690605
• Molar Refractivity: 98.5474 cm^3
• Polarizability: 36.5351 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false