ChemSpider 2D Image | 4-[4-(3-Biphenylylmethyl)-1-piperazinyl]-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamide | C42H46N6O5S2

4-[4-(3-Biphenylylmethyl)-1-piperazinyl]-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamide

  • Molecular FormulaC42H46N6O5S2
  • Average mass778.982 Da
  • Monoisotopic mass778.297119 Da
  • ChemSpider ID25059034

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[4-(3-Biphenylylmethyl)-1-piperazinyl]-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamid [German] [ACD/IUPAC Name]
4-[4-(3-Biphenylylmethyl)-1-piperazinyl]-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamide [ACD/IUPAC Name]
4-[4-(3-Biphénylylméthyl)-1-pipérazinyl]-N-[(4-{[(2R)-4-(diméthylamino)-1-(phénylsulfanyl)-2-butanyl]amino}-3-nitrophényl)sulfonyl]benzamide [French] [ACD/IUPAC Name]
4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
Benzamide, 4-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]- [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: 1.695
Molar Refractivity: 221.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 282.09
ACD/KOC (pH 5.5): 280.78
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 855.02
ACD/KOC (pH 7.4): 851.03
Polar Surface Area: 164 Å2
Polarizability: 87.6±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 574.9±5.0 cm3

Click to predict properties on the Chemicalize site


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