4-nitro-N-(4-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide

• ChemBase ID: 193880
• Molecular Formular: C24H22N4O6S
• Molecular Mass: 494.51968
• Monoisotopic Mass: 494.12600544
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H22N4O6S/c29-23-3-1-2-22-18-12-16(14-27(22)23)13-26(15-18)35(33,34)21-10-6-19(7-11-21)25-24(30)17-4-8-20(9-5-17)28(31)32/h1-11,16,18H,12-15H2,(H,25,30)
• InChIKey: DLFPBMMESGGCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-(4-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide
• IUPAC Traditional name: 4-nitro-N-{4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylsulfonyl]phenyl}benzamide

Database IDs

• PubChem SID: 164249790
• PubChem CID: 1798104

CALCULATED PROPERTIES

• Acid pKa: 10.4451685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9715179
• LogD (pH = 7.4): 1.9711509
• Log P: 1.9715226
• Molar Refractivity: 133.1024 cm^3
• Polarizability: 48.9509 Å^3
• Polar Surface Area: 132.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds