4-{4-cyano-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-2-yl}-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 222220
• Molecular Formular: C25H27N5O4S
• Molecular Mass: 493.57798
• Monoisotopic Mass: 493.17837537
• SMILES: c1(c(nc(o1)c1ccc(S(=O)(=O)N(CC)CC)cc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N#Cc1nc(oc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc(cc1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C25H27N5O4S/c1-3-29(4-2)35(32,33)20-10-8-18(9-11-20)24-27-21(13-26)25(34-24)28-14-17-12-19(16-28)22-6-5-7-23(31)30(22)15-17/h5-11,17,19H,3-4,12,14-16H2,1-2H3
• InChIKey: DKJZCOBOJMJIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-cyano-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazol-2-yl}-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{4-cyano-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazol-2-yl}-N,N-diethylbenzenesulfonamide

Database IDs

• PubChem SID: 164278130
• PubChem CID: 39377811

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0592124
• LogD (pH = 7.4): 2.0592124
• Log P: 2.0592124
• Molar Refractivity: 144.5839 cm^3
• Polarizability: 51.03233 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds