ChemSpider 2D Image | N-{3-[1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-2,4a,5,6,7,8,9,9a-octahydro-1H-cyclohepta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide | C24H34N4O6S2

N-{3-[1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-2,4a,5,6,7,8,9,9a-octahydro-1H-cyclohepta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

  • Molecular FormulaC24H34N4O6S2
  • Average mass538.680 Da
  • Monoisotopic mass538.191956 Da
  • ChemSpider ID24699362

More details:

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

Methanesulfonamide, N-[3-[1-(3,3-dimethylbutyl)-2,4a,5,6,7,8,9,9a-octahydro-4-hydroxy-2-oxo-1H-cyclohepta[b]pyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl]- [ACD/Index Name]
N-{3-[1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-2,4a,5,6,7,8,9,9a-octahydro-1H-cyclohepta[b]pyridin-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-2,4a,5,6,7,8,9,9a-octahydro-1H-cyclohepta[b]pyridin-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-2,4a,5,6,7,8,9,9a-octahydro-1H-cyclohepta[b]pyridin-3-yl]-1,1-dioxydo-2H-1,2,4-benzothiadiazin-7-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
(±)-N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-2,4a,5,6,7,8,9,9a-octahydro-1H-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-1,4-dihydro-1λ*6*-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide
5,6-Dihydro-1H-pyridin-2-one, 4j
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478129/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 739.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 401.1±35.7 °C
Index of Refraction: 1.672
Molar Refractivity: 137.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 10.06
ACD/KOC (pH 5.5): 108.33
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 366.3±7.0 cm3

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