N'-[(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]-4-methylbenzene-1-sulfonohydrazide

• ChemBase ID: 184978
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: C12=C(N3C(C/C/1=N\NS(=O)(=O)c1ccc(cc1)C)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C/1\CC2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cccc1
• InChI: InChI=1S/C26H29N3O3S/c1-17-8-10-19(11-9-17)33(31,32)28-27-21-14-22-20-7-5-4-6-18(20)12-13-29(22)23-15-26(2,3)16-24(30)25(21)23/h4-11,22,28H,12-16H2,1-3H3/b27-21+
• InChIKey: XMLLZWNUUCKRSG-SZXQPVLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]-4-methylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: N'-[(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]-4-methylbenzenesulfonohydrazide

Database IDs

• PubChem SID: 164240888
• PubChem CID: 9623726

CALCULATED PROPERTIES

• Acid pKa: 9.820658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.487931
• LogD (pH = 7.4): 4.6593347
• Log P: 4.6503143
• Molar Refractivity: 131.2098 cm^3
• Polarizability: 50.32375 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds