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

• ChemBase ID: 194596
• Molecular Formular: C25H25N3O5S
• Molecular Mass: 479.5481
• Monoisotopic Mass: 479.15149192
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H25N3O5S/c1-33-21-5-2-4-18(13-21)25(30)26-20-8-10-22(11-9-20)34(31,32)27-14-17-12-19(16-27)23-6-3-7-24(29)28(23)15-17/h2-11,13,17,19H,12,14-16H2,1H3,(H,26,30)
• InChIKey: XXPHUUGKFXRLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-(4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide
• IUPAC Traditional name: 3-methoxy-N-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylsulfonyl]phenyl}benzamide

Database IDs

• PubChem SID: 164250506
• PubChem CID: 1748194

CALCULATED PROPERTIES

• Acid pKa: 10.750828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8738648
• LogD (pH = 7.4): 1.8736832
• Log P: 1.8738672
• Molar Refractivity: 132.2409 cm^3
• Polarizability: 49.55097 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds