ChemSpider 2D Image | Methyl 3-{[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl}-2-thiophenecarboxylate | C18H21N3O6S3

Methyl 3-{[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl}-2-thiophenecarboxylate

  • Molecular FormulaC18H21N3O6S3
  • Average mass471.571 Da
  • Monoisotopic mass471.059235 Da
  • ChemSpider ID22923062

More details:

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

2-Thiophenecarboxylic acid, 3-[[[4-[[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]sulfonyl]phenyl]amino]sulfonyl]-, methyl ester [ACD/Index Name]
3-{[4-(3,4,5,6-Tétrahydro-2H-azépin-7-ylsulfamoyl)phényl]sulfamoyl}-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl}-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-{[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl}-2-thiophencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 667.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.2±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.02
ACD/KOC (pH 5.5): 245.65
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 29.03
Polar Surface Area: 176 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 308.8±7.0 cm3

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