2-{3-[5-nitro-2-(pyridin-2-ylsulfanyl)phenyl]prop-2-enamido}benzamide

• ChemBase ID: 74578
• Molecular Formular: C21H16N4O4S
• Molecular Mass: 420.44114
• Monoisotopic Mass: 420.08922601
• SMILES: [N+](=O)(c1cc(c(cc1)Sc1ncccc1)/C=C/C(=O)Nc1c(cccc1)C(=O)N)[O-]
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)/C=C/c1cc(ccc1Sc1ccccn1)[N+](=O)[O-]
• InChI: InChI=1S/C21H16N4O4S/c22-21(27)16-5-1-2-6-17(16)24-19(26)11-8-14-13-15(25(28)29)9-10-18(14)30-20-7-3-4-12-23-20/h1-13H,(H2,22,27)(H,24,26)
• InChIKey: OTKMPGJEWIFMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[5-nitro-2-(pyridin-2-ylsulfanyl)phenyl]prop-2-enamido}benzamide
• IUPAC Traditional name: 2-{3-[5-nitro-2-(pyridin-2-ylsulfanyl)phenyl]prop-2-enamido}benzamide
• Synonyms: 2-{3-[5-nitro-2-(2-pyridylthio)phenyl]prop-2-enoylamino}benzamide

Database IDs

• MDL Number: MFCD00170885
• PubChem SID: 162039497
• PubChem CID: 5702902

CALCULATED PROPERTIES

• Acid pKa: 12.876242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5758467
• LogD (pH = 7.4): 4.576537
• Log P: 4.576547
• Molar Refractivity: 118.581 cm^3
• Polarizability: 42.931282 Å^3
• Polar Surface Area: 130.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true