2,6-difluoro-3-nitro-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}phenyl)benzamide

• ChemBase ID: 96597
• Molecular Formular: C20H10F5N3O5S
• Molecular Mass: 499.367516
• Monoisotopic Mass: 499.02613254
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccccc1Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1ccccc1NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C20H10F5N3O5S/c21-11-6-7-13(27(30)31)18(22)17(11)19(29)26-12-3-1-2-4-15(12)34-16-8-5-10(20(23,24)25)9-14(16)28(32)33/h1-9H,(H,26,29)
• InChIKey: SDIIGGNNKRIOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-nitro-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}phenyl)benzamide
• IUPAC Traditional name: 2,6-difluoro-3-nitro-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}phenyl)benzamide
• Synonyms: 2,6-difluoro-3-nitro-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}phenyl)benzamide

Database IDs

• MDL Number: MFCD01567173
• PubChem SID: 162083246
• PubChem CID: 2781774

CALCULATED PROPERTIES

• Acid pKa: 9.331512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.29704
• LogD (pH = 7.4): 6.292299
• Log P: 6.297101
• Molar Refractivity: 115.3315 cm^3
• Polarizability: 40.23216 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false