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

• ChemBase ID: 193994
• 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)c2c([N+](=O)[O-])cccc2)cc1
• Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H22N4O6S/c29-23-7-3-6-21-17-12-16(14-27(21)23)13-26(15-17)35(33,34)19-10-8-18(9-11-19)25-24(30)20-4-1-2-5-22(20)28(31)32/h1-11,16-17H,12-15H2,(H,25,30)
• InChIKey: PSNJHZNWYZORED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249904
• PubChem CID: 16398215

CALCULATED PROPERTIES

• Acid pKa: 9.687245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9714957
• LogD (pH = 7.4): 1.9693985
• Log P: 1.9715226
• Molar Refractivity: 133.1024 cm^3
• Polarizability: 48.954334 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