4-(hexyloxy)-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: 194614
• Molecular Formular: C30H35N3O5S
• Molecular Mass: 549.681
• Monoisotopic Mass: 549.22974224
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc(cc2)OCCCCCC)cc1
• Canonical SMILES: CCCCCCOc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C30H35N3O5S/c1-2-3-4-5-17-38-26-13-9-23(10-14-26)30(35)31-25-11-15-27(16-12-25)39(36,37)32-19-22-18-24(21-32)28-7-6-8-29(34)33(28)20-22/h6-16,22,24H,2-5,17-21H2,1H3,(H,31,35)
• InChIKey: JCIDDKPFFUWEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)-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-(hexyloxy)-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: 164250524
• PubChem CID: 1748231

CALCULATED PROPERTIES

• Acid pKa: 11.065952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.086902
• LogD (pH = 7.4): 4.0868144
• Log P: 4.0869036
• Molar Refractivity: 155.3165 cm^3
• Polarizability: 58.738007 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds