ChemSpider 2D Image | Methyl 3-[({1-[2-(methylsulfanyl)benzyl]-4-piperidinyl}methyl)sulfamoyl]-2-thiophenecarboxylate | C20H26N2O4S3

Methyl 3-[({1-[2-(methylsulfanyl)benzyl]-4-piperidinyl}methyl)sulfamoyl]-2-thiophenecarboxylate

  • Molecular FormulaC20H26N2O4S3
  • Average mass454.626 Da
  • Monoisotopic mass454.105469 Da
  • ChemSpider ID58424410

More details:

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

2-Thiophenecarboxylic acid, 3-[[[[1-[[2-(methylthio)phenyl]methyl]-4-piperidinyl]methyl]amino]sulfonyl]-, methyl ester [ACD/Index Name]
3-[({1-[2-(Méthylsulfanyl)benzyl]-4-pipéridinyl}méthyl)sulfamoyl]-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[({1-[2-(methylsulfanyl)benzyl]-4-piperidinyl}methyl)sulfamoyl]-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-[({1-[2-(methylsulfanyl)benzyl]-4-piperidinyl}methyl)sulfamoyl]-2-thiophencarboxylat [German] [ACD/IUPAC Name]
methyl 3-(N-((1-(2-(methylthio)benzyl)piperidin-4-yl)methyl)sulfamoyl)thiophene-2-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 602.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.97
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 43.42
ACD/KOC (pH 7.4): 294.79
Polar Surface Area: 138 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 334.6±5.0 cm3

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