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

  • Molecular FormulaC45H50ClN7O7S
  • Average mass868.439 Da
  • Monoisotopic mass867.318115 Da
  • ChemSpider ID76783212

  • defined stereocentres - 1 of 1 defined stereocentres

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-{[(3S)-tetrahydro-2H-pyran-3-ylmethyl]amino}phenyl)sulfonyl]-2-(1H-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-{[(3S)-tétrahydro-2H-pyran-3-ylméthyl]amino}phényl)sulfonyl]-2-(1H-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-{[(3S)-tetrahydro-2H-pyran-3-ylmethyl]amino}phenyl)sulfonyl]-2-(1H-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-[[[(3S)-tetrahydro-2H-pyran-3-yl]methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl oxy)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 234.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 10.85
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 15897.62
ACD/KOC (pH 5.5): 9922.04
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 14249.56
ACD/KOC (pH 7.4): 8893.45
Polar Surface Area: 183 Å2
Polarizability: 92.9±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 647.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement