ChemSpider 2D Image | N-[3-(Benzylsulfanyl)-1-{[3-(4-fluorophenyl)-3-hydroxypropyl]amino}-1-oxo-2-propanyl]-4-chloro-2-nitrobenzamide | C26H25ClFN3O5S

N-[3-(Benzylsulfanyl)-1-{[3-(4-fluorophenyl)-3-hydroxypropyl]amino}-1-oxo-2-propanyl]-4-chloro-2-nitrobenzamide

  • Molecular FormulaC26H25ClFN3O5S
  • Average mass546.010 Da
  • Monoisotopic mass545.118774 Da
  • ChemSpider ID121156499

More details:

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

Benzamide, 4-chloro-N-[2-[[3-(4-fluorophenyl)-3-hydroxypropyl]amino]-2-oxo-1-[[(phenylmethyl)thio]methyl]ethyl]-2-nitro- [ACD/Index Name]
N-[3-(Benzylsulfanyl)-1-{[3-(4-fluorophenyl)-3-hydroxypropyl]amino}-1-oxo-2-propanyl]-4-chloro-2-nitrobenzamide [ACD/IUPAC Name]
N-[3-(Benzylsulfanyl)-1-{[3-(4-fluorophényl)-3-hydroxypropyl]amino}-1-oxo-2-propanyl]-4-chloro-2-nitrobenzamide [French] [ACD/IUPAC Name]
N-[3-(Benzylsulfanyl)-1-{[3-(4-fluorphenyl)-3-hydroxypropyl]amino}-1-oxo-2-propanyl]-4-chlor-2-nitrobenzamid [German] [ACD/IUPAC 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: 777.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.8±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 141.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2284.27
ACD/KOC (pH 5.5): 8826.49
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2283.94
ACD/KOC (pH 7.4): 8825.21
Polar Surface Area: 150 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 396.8±3.0 cm3

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