2,6-difluoro-3-nitro-N-[4-(1,2,3-thiadiazol-4-yl)phenyl]benzamide

• ChemBase ID: 96601
• Molecular Formular: C15H8F2N4O3S
• Molecular Mass: 362.3108264
• Monoisotopic Mass: 362.02851758
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)Nc1ccc(cc1)c1csnn1)F)[O-]
• Canonical SMILES: O=C(c1c(F)ccc(c1F)[N+](=O)[O-])Nc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C15H8F2N4O3S/c16-10-5-6-12(21(23)24)14(17)13(10)15(22)18-9-3-1-8(2-4-9)11-7-25-20-19-11/h1-7H,(H,18,22)
• InChIKey: ZRQQELGTYFCBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-nitro-N-[4-(1,2,3-thiadiazol-4-yl)phenyl]benzamide
• IUPAC Traditional name: 2,6-difluoro-3-nitro-N-[4-(1,2,3-thiadiazol-4-yl)phenyl]benzamide
• Synonyms: 2,6-difluoro-3-nitro-N-[4-(1,2,3-thiadiazol-4-yl)phenyl]benzamide

Database IDs

• MDL Number: MFCD01567191
• PubChem SID: 162083250
• PubChem CID: 2781782

CALCULATED PROPERTIES

• Acid pKa: 9.755884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9123087
• LogD (pH = 7.4): 3.9105177
• Log P: 3.912332
• Molar Refractivity: 88.4112 cm^3
• Polarizability: 32.207508 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true