N-(3-nitrophenyl)-3-({2-[(3-nitrophenyl)carbamoyl]ethyl}disulfanyl)propanamide

• ChemBase ID: 82646
• Molecular Formular: C18H18N4O6S2
• Molecular Mass: 450.48872
• Monoisotopic Mass: 450.06677632
• SMILES: [N+](=O)(c1cccc(c1)NC(=O)CCSSCCC(=O)Nc1cc(ccc1)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])CCSSCCC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C18H18N4O6S2/c23-17(19-13-3-1-5-15(11-13)21(25)26)7-9-29-30-10-8-18(24)20-14-4-2-6-16(12-14)22(27)28/h1-6,11-12H,7-10H2,(H,19,23)(H,20,24)
• InChIKey: ZQVFOWSTBWXGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-nitrophenyl)-3-({2-[(3-nitrophenyl)carbamoyl]ethyl}disulfanyl)propanamide
• IUPAC Traditional name: N-(3-nitrophenyl)-3-({2-[(3-nitrophenyl)carbamoyl]ethyl}disulfanyl)propanamide
• Synonyms: N1-(3-nitrophenyl)-3-{[3-(3-nitroanilino)-3-oxopropyl]dithio}propanamide

Database IDs

• MDL Number: MFCD00096355
• PubChem SID: 162069765
• PubChem CID: 2778886

CALCULATED PROPERTIES

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 13.217515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4771714
• LogD (pH = 7.4): 3.477171
• Log P: 3.4771714
• Molar Refractivity: 119.8636 cm^3
• Polarizability: 43.376667 Å^3
• Polar Surface Area: 149.84 Å^2