4-butoxy-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: 194345
• Molecular Formular: C28H31N3O5S
• Molecular Mass: 521.62784
• Monoisotopic Mass: 521.19844211
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc(cc2)OCCCC)cc1
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H31N3O5S/c1-2-3-15-36-24-11-7-21(8-12-24)28(33)29-23-9-13-25(14-10-23)37(34,35)30-17-20-16-22(19-30)26-5-4-6-27(32)31(26)18-20/h4-14,20,22H,2-3,15-19H2,1H3,(H,29,33)
• InChIKey: JBOSIQNUALHKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-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: 4-butoxy-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: 164250255
• PubChem CID: 16398300

CALCULATED PROPERTIES

• Acid pKa: 11.065952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.197765
• LogD (pH = 7.4): 3.1976771
• Log P: 3.197766
• Molar Refractivity: 146.1145 cm^3
• Polarizability: 55.06125 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds