ChemSpider 2D Image | N-{3-[1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide | C21H29N5O6S2

N-{3-[1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

  • Molecular FormulaC21H29N5O6S2
  • Average mass511.615 Da
  • Monoisotopic mass511.155914 Da
  • ChemSpider ID24709363

More details:

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

Methanesulfonamide, N-[3-[1-(3,3-dimethylbutyl)-1,2,4a,5,6,7-hexahydro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl]- [ACD/Index Name]
N-{3-[1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide [ACD/IUPAC Name]
N-{3-[1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methansulfonamid [German] [ACD/IUPAC Name]
N-{3-[1-(3,3-Diméthylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxydo-2H-1,2,4-benzothiadiazin-7-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
Hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 3
hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4c
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL498376/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 678.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 364.2±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 127.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.81
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 329.0±7.0 cm3

Click to predict properties on the Chemicalize site


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