ChemSpider 2D Image | 4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(2H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide | C45H50ClN7O7S

4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(2H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

  • Molecular FormulaC45H50ClN7O7S
  • Average mass868.439 Da
  • Monoisotopic mass867.318115 Da
  • ChemSpider ID109669619

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(2H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorophényl)-4,4-diméthyl-1-cyclohexén-1-yl]méthyl}-1-pipérazinyl)-N-({3-nitro-4-[(tétrahydro-2H-pyran-4-ylméthyl)amino]phényl}sulfonyl)-2-(2H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide [French] [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorphenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(2H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamid [German] [ACD/IUPAC Name]
Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(2H-pyrrolo[2,3-b]pyridin-5-yloxy)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 233.5±0.5 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 953.05
ACD/KOC (pH 5.5): 957.73
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 2594.46
ACD/KOC (pH 7.4): 2607.20
Polar Surface Area: 179 Å2
Polarizability: 92.6±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 615.6±7.0 cm3

Click to predict properties on the Chemicalize site


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