4-chloro-3-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: 194528
• Molecular Formular: C24H21ClN4O6S
• Molecular Mass: 528.96474
• Monoisotopic Mass: 528.08703309
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(cc2)Cl)cc1
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H21ClN4O6S/c25-20-9-4-16(11-22(20)29(32)33)24(31)26-18-5-7-19(8-6-18)36(34,35)27-12-15-10-17(14-27)21-2-1-3-23(30)28(21)13-15/h1-9,11,15,17H,10,12-14H2,(H,26,31)
• InChIKey: WRXUBMCDPVMCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-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-chloro-3-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: 164250438
• PubChem CID: 1748086

CALCULATED PROPERTIES

• Acid pKa: 10.53513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5755634
• LogD (pH = 7.4): 2.5752652
• Log P: 2.5755672
• Molar Refractivity: 137.9072 cm^3
• Polarizability: 50.912605 Å^3
• Polar Surface Area: 132.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds