ChemSpider 2D Image | 4-{4-[(3'-Chloro-2-biphenylyl)methyl]-1-piperazinyl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamide | C42H45ClN6O5S2

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

  • Molecular FormulaC42H45ClN6O5S2
  • Average mass813.427 Da
  • Monoisotopic mass812.258118 Da
  • ChemSpider ID17266511

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-{4-[(3'-Chlor-2-biphenylyl)methyl]-1-piperazinyl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamid [German] [ACD/IUPAC Name]
4-{4-[(3'-Chloro-2-biphenylyl)methyl]-1-piperazinyl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamide [ACD/IUPAC Name]
4-{4-[(3'-Chloro-2-biphénylyl)méthyl]-1-pipérazinyl}-N-[(4-{[(2R)-4-(diméthylamino)-1-(phénylsulfanyl)-2-butanyl]amino}-3-nitrophényl)sulfonyl]benzamide [French] [ACD/IUPAC Name]
4-{4-[(3'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide
Benzamide, 4-[4-[(3'-chloro[1,1'-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]- [ACD/Index Name]
N-{4-[4-(3'-chloro-biphenyl-2-ylmethyl)-piperazin-1-yl]-benzoyl}-4-((R)-3-dimethylamino-1-phenylsulfanylmethyl-propylamino)-3-nitro-benzenesulfonamide

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: 1.698
Molar Refractivity: 225.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 722.28
ACD/KOC (pH 5.5): 560.38
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 2060.57
ACD/KOC (pH 7.4): 1598.71
Polar Surface Area: 164 Å2
Polarizability: 89.5±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 585.5±5.0 cm3

Click to predict properties on the Chemicalize site


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