ChemSpider 2D Image | 4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-{[4-({[(1R,3R)-3-hydroxycyclopentyl]methyl}amino)-3-nitrophenyl]sulfonyl}-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamid e | C45H50ClN7O7S

4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-{[4-({[(1R,3R)-3-hydroxycyclopentyl]methyl}amino)-3-nitrophenyl]sulfonyl}-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamid e

  • Molecular FormulaC45H50ClN7O7S
  • Average mass868.439 Da
  • Monoisotopic mass867.318115 Da
  • ChemSpider ID76768010

  • defined stereocentres - 2 of 2 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-{[4-({[(1R,3R)-3-hydroxycyclopentyl]methyl}amino)-3-nitrophenyl]sulfonyl}-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamid e [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorophényl)-4,4-diméthyl-1-cyclohexén-1-yl]méthyl}-1-pipérazinyl)-N-{[4-({[(1R,3R)-3-hydroxycyclopentyl]méthyl}amino)-3-nitrophényl]sulfonyl}-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamid e [French] [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorphenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-{[4-({[(1R,3R)-3-hydroxycyclopentyl]methyl}amino)-3-nitrophenyl]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-[[4-[[[(1R,3R)-3-hydroxycyclopentyl]methyl]amino]-3-nitrophenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylo xy)- [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: 1.658
Molar Refractivity: 234.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 10.66
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 3938.30
ACD/KOC (pH 5.5): 3041.34
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 6149.16
ACD/KOC (pH 7.4): 4748.67
Polar Surface Area: 194 Å2
Polarizability: 92.8±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 635.9±3.0 cm3

Click to predict properties on the Chemicalize site


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