N-{2-[(2-benzamidophenyl)disulfanyl]phenyl}benzamide

• ChemBase ID: 302272
• Molecular Formular: C26H20N2O2S2
• Molecular Mass: 456.5792
• Monoisotopic Mass: 456.09661989
• SMILES: c1ccc(cc1)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)
• InChIKey: ZHMIOPLMFZVSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-benzamidophenyl)disulfanyl]phenyl}benzamide
• IUPAC Traditional name: N-{2-[(2-benzamidophenyl)disulfanyl]phenyl}benzamide
• Synonyms: 2-Benzamidophenyl disulfide; Bis(2-benzamidophenyl) disulfide; 双(2-苯甲酰氨基苯基)二硫醚

Database IDs

• CAS Number: 135-57-9
• EC Number: 205-201-9
• MDL Number: MFCD00043806
• Beilstein Number: 721443

CALCULATED PROPERTIES

• Acid pKa: 12.261554
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.7575145
• LogD (pH = 7.4): 6.7575088
• Log P: 6.7575145
• Molar Refractivity: 133.5272 cm^3
• Polarizability: 51.271652 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140-143°C

Safety Information

• RTECS: CV8700000
• TSCA Listed: 是

Product Information

• Purity: 97%