2,2-dichloro-2-{[(2,3-dichlorophenyl)amino]sulfanyl}-N-phenylacetamide

• ChemBase ID: 78797
• Molecular Formular: C14H10Cl4N2OS
• Molecular Mass: 396.119
• Monoisotopic Mass: 393.92679467
• SMILES: S(C(C(=O)Nc1ccccc1)(Cl)Cl)Nc1c(c(ccc1)Cl)Cl
• Canonical SMILES: Clc1c(cccc1Cl)NSC(C(=O)Nc1ccccc1)(Cl)Cl
• InChI: InChI=1S/C14H10Cl4N2OS/c15-10-7-4-8-11(12(10)16)20-22-14(17,18)13(21)19-9-5-2-1-3-6-9/h1-8,20H,(H,19,21)
• InChIKey: NWSIVTOQHDPFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-2-{[(2,3-dichlorophenyl)amino]sulfanyl}-N-phenylacetamide
• IUPAC Traditional name: 2,2-dichloro-2-{[(2,3-dichlorophenyl)amino]sulfanyl}-N-phenylacetamide
• Synonyms: N1-phenyl-2,2-dichloro-2-[(2,3-dichloroanilino)thio]acetamide

Database IDs

• MDL Number: MFCD00116224
• PubChem SID: 162043560
• PubChem CID: 2774283

CALCULATED PROPERTIES

• Acid pKa: 11.299212
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.36906
• LogD (pH = 7.4): 6.3690076
• Log P: 6.3690605
• Molar Refractivity: 98.5474 cm^3
• Polarizability: 36.57154 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false