ChemSpider 2D Image | N-{3-[(4aR,7aS)-1-(4-Fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide | C23H23FN4O6S2

N-{3-[(4aR,7aS)-1-(4-Fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

  • Molecular FormulaC23H23FN4O6S2
  • Average mass534.580 Da
  • Monoisotopic mass534.104309 Da
  • ChemSpider ID24696649

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Methanesulfonamide, N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4a,5,6,7,7a-hexahydro-4-hydroxy-2-oxo-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl]- [ACD/Index Name]
N-{3-[(4aR,7aS)-1-(4-Fluorbenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methansulfonamid [German] [ACD/IUPAC Name]
N-{3-[(4aR,7aS)-1-(4-Fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide [ACD/IUPAC Name]
N-{3-[(4aR,7aS)-1-(4-Fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxydo-2H-1,2,4-benzothiadiazin-7-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
5,6-Dihydro-1H-pyridin-2-one, 4ad
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477014/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 789.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 431.1±35.7 °C
Index of Refraction: 1.740
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.11
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 321.9±7.0 cm3

Click to predict properties on the Chemicalize site


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