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

• ChemBase ID: 194577
• Molecular Formular: C29H33N3O5S
• Molecular Mass: 535.65442
• Monoisotopic Mass: 535.21409217
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc(cc2)OCCCCC)cc1
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H33N3O5S/c1-2-3-4-16-37-25-12-8-22(9-13-25)29(34)30-24-10-14-26(15-11-24)38(35,36)31-18-21-17-23(20-31)27-6-5-7-28(33)32(27)19-21/h5-15,21,23H,2-4,16-20H2,1H3,(H,30,34)
• InChIKey: VMDPJYMROPBMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250487
• PubChem CID: 1748166

CALCULATED PROPERTIES

• Acid pKa: 11.065952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6423337
• LogD (pH = 7.4): 3.6422458
• Log P: 3.6423347
• Molar Refractivity: 150.7155 cm^3
• Polarizability: 56.899384 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds