4-bromo-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: 194220
• Molecular Formular: C24H22BrN3O4S
• Molecular Mass: 528.41818
• Monoisotopic Mass: 527.0514392
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc(cc2)Br)cc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H22BrN3O4S/c25-19-6-4-17(5-7-19)24(30)26-20-8-10-21(11-9-20)33(31,32)27-13-16-12-18(15-27)22-2-1-3-23(29)28(22)14-16/h1-11,16,18H,12-15H2,(H,26,30)
• InChIKey: KQLZZLPKNUDUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-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: 4-bromo-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: 164250130
• PubChem CID: 16398267

CALCULATED PROPERTIES

• Acid pKa: 10.849384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8002892
• LogD (pH = 7.4): 2.8001444
• Log P: 2.800291
• Molar Refractivity: 133.4005 cm^3
• Polarizability: 49.816605 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds