2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide

• ChemBase ID: 226016
• Molecular Formular: C22H22FN3O5S
• Molecular Mass: 459.4905832
• Monoisotopic Mass: 459.12642004
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O5S/c23-15-7-9-16(10-8-15)32(30,31)13-11-24-20(27)14-26-18-5-2-1-4-17(18)21(28)25-12-3-6-19(25)22(26)29/h1-2,4-5,7-10,19H,3,6,11-14H2,(H,24,27)/t19-/m0/s1
• InChIKey: QBZXSLDBDIRSAO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide

Database IDs

• PubChem SID: 164281926
• PubChem CID: 71692006

CALCULATED PROPERTIES

• Acid pKa: 13.965134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5237346
• LogD (pH = 7.4): 0.5237347
• Log P: 0.5237348
• Molar Refractivity: 114.2518 cm^3
• Polarizability: 44.213554 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds