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

• ChemBase ID: 192992
• Molecular Formular: C24H23N3O4S
• Molecular Mass: 449.52212
• Monoisotopic Mass: 449.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H23N3O4S/c28-23-8-4-7-22-19-13-17(15-27(22)23)14-26(16-19)32(30,31)21-11-9-20(10-12-21)25-24(29)18-5-2-1-3-6-18/h1-12,17,19H,13-16H2,(H,25,29)/t17?,19-/m0/s1
• InChIKey: DHAQSDRMYVTXOT-NNBQYGFHSA-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)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}benzamide

Database IDs

• PubChem SID: 164248902
• PubChem CID: 1792434

CALCULATED PROPERTIES

• Acid pKa: 10.890911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0315366
• LogD (pH = 7.4): 2.0314052
• Log P: 2.0315385
• Molar Refractivity: 125.7777 cm^3
• Polarizability: 47.01801 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds