ChemSpider 2D Image | N-{3-[(1S,2R,7S,8R)-3-(4-Fluorobenzyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.0~2,7~]undec-5-en-5-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide | C25H25FN4O6S2

N-{3-[(1S,2R,7S,8R)-3-(4-Fluorobenzyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

  • Molecular FormulaC25H25FN4O6S2
  • Average mass560.618 Da
  • Monoisotopic mass560.119934 Da
  • ChemSpider ID24665114

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Methanesulfonamide, N-[3-[(4aS,5R,8S,8aR)-1-[(4-fluorophenyl)methyl]-1,2,4a,5,6,7,8,8a-octahydro-4-hydroxy-2-oxo-5,8-methanoquinolin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl]- [ACD/Index Name]
N-{3-[(1S,2R,7S,8R)-3-(4-Fluorbenzyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methansulfonamid [German] [ACD/IUPAC Name]
N-{3-[(1S,2R,7S,8R)-3-(4-Fluorobenzyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide [ACD/IUPAC Name]
N-{3-[(1S,2R,7S,8R)-3-(4-Fluorobenzyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undéc-5-én-5-yl]-1,1-dioxydo-2H-1,2,4-benzothiadiazin-7-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
Setrobuvir [INN] [USAN] [Wiki]

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

ANA598 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 807.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 442.1±37.1 °C
Index of Refraction: 1.780
Molar Refractivity: 136.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 37.72
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 72.8±7.0 dyne/cm
Molar Volume: 325.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement