ChemSpider 2D Image | N-(2-{7-[3-(4-Cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide | C26H31F3N4O4S

N-(2-{7-[3-(4-Cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

  • Molecular FormulaC26H31F3N4O4S
  • Average mass552.609 Da
  • Monoisotopic mass552.201782 Da
  • ChemSpider ID9694447

More details:

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

Benzenemethanesulfonamide, N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]ethyl]-4-(trifluoromethyl)- [ACD/Index Name]
N-(2-{7-[3-(4-Cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide [ACD/IUPAC Name]
N-(2-{7-[3-(4-Cyanophénoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}éthyl)-1-[4-(trifluorométhyl)phényl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-{7-[3-(4-Cyanphenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)-1-[4-(trifluormethyl)phenyl]methansulfonamid [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: 691.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.8±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 5.38
ACD/KOC (pH 5.5): 35.48
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 191.06
ACD/KOC (pH 7.4): 1259.75
Polar Surface Area: 103 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 400.8±5.0 cm3

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