4-tert-butyl-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: 194318
• Molecular Formular: C28H31N3O4S
• Molecular Mass: 505.62844
• Monoisotopic Mass: 505.20352749
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H31N3O4S/c1-28(2,3)22-9-7-20(8-10-22)27(33)29-23-11-13-24(14-12-23)36(34,35)30-16-19-15-21(18-30)25-5-4-6-26(32)31(25)17-19/h4-14,19,21H,15-18H2,1-3H3,(H,29,33)
• InChIKey: DNVQEMQODGHNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-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-tert-butyl-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: 164250228
• PubChem CID: 16398295

CALCULATED PROPERTIES

• Acid pKa: 10.996916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5765934
• LogD (pH = 7.4): 3.5764902
• Log P: 3.5765946
• Molar Refractivity: 144.4436 cm^3
• Polarizability: 54.294373 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds