2-chloro-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: 193838
• Molecular Formular: C24H22ClN3O4S
• Molecular Mass: 483.96718
• Monoisotopic Mass: 483.10195488
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2c(Cl)cccc2)cc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H22ClN3O4S/c25-21-5-2-1-4-20(21)24(30)26-18-8-10-19(11-9-18)33(31,32)27-13-16-12-17(15-27)22-6-3-7-23(29)28(22)14-16/h1-11,16-17H,12-15H2,(H,26,30)
• InChIKey: BCDVGQWAFOOXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-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: 2-chloro-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: 164249748
• PubChem CID: 1796376

CALCULATED PROPERTIES

• Acid pKa: 10.429455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6355782
• LogD (pH = 7.4): 2.6351976
• Log P: 2.6355832
• Molar Refractivity: 130.5825 cm^3
• Polarizability: 48.931995 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