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

• ChemBase ID: 193945
• Molecular Formular: C27H27N3O5S
• Molecular Mass: 505.58538
• Monoisotopic Mass: 505.16714198
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc(cc2)OCC=C)cc1
• Canonical SMILES: C=CCOc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H27N3O5S/c1-2-14-35-23-10-6-20(7-11-23)27(32)28-22-8-12-24(13-9-22)36(33,34)29-16-19-15-21(18-29)25-4-3-5-26(31)30(25)17-19/h2-13,19,21H,1,14-18H2,(H,28,32)
• InChIKey: LSTGUMGTRFVKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249855
• PubChem CID: 1798185

CALCULATED PROPERTIES

• Acid pKa: 11.061637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.605116
• LogD (pH = 7.4): 2.605027
• Log P: 2.6051168
• Molar Refractivity: 141.4036 cm^3
• Polarizability: 52.979023 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds