2,2-dichloro-2-({[3-(4-chlorophenoxy)phenyl]amino}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide

• ChemBase ID: 78825
• Molecular Formular: C23H21Cl3N2O2S
• Molecular Mass: 495.84904
• Monoisotopic Mass: 494.03893196
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)C(SNc1cc(ccc1)Oc1ccc(cc1)Cl)(Cl)Cl
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NC(=O)C(SNc1cccc(c1)Oc1ccc(cc1)Cl)(Cl)Cl
• InChI: InChI=1S/C23H21Cl3N2O2S/c1-14-11-15(2)21(16(3)12-14)27-22(29)23(25,26)31-28-18-5-4-6-20(13-18)30-19-9-7-17(24)8-10-19/h4-13,28H,1-3H3,(H,27,29)
• InChIKey: HYYIMVMACAZRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-2-({[3-(4-chlorophenoxy)phenyl]amino}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide
• IUPAC Traditional name: 2,2-dichloro-2-({[3-(4-chlorophenoxy)phenyl]amino}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide
• Synonyms: N1-mesityl-2,2-dichloro-2-{[3-(4-chlorophenoxy)anilino]thio}acetamide

Database IDs

• MDL Number: MFCD00275637
• PubChem SID: 162043588
• PubChem CID: 2774321

CALCULATED PROPERTIES

• Acid pKa: 12.484451
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.805568
• LogD (pH = 7.4): 8.805564
• Log P: 8.805568
• Molar Refractivity: 135.107 cm^3
• Polarizability: 50.174786 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false