ChemSpider 2D Image | N-[3-({(3R,4R)-6-[(5,6-Difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl}methyl)-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide | C26H21F5N2O6S2

N-[3-({(3R,4R)-6-[(5,6-Difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl}methyl)-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide

  • Molecular FormulaC26H21F5N2O6S2
  • Average mass616.577 Da
  • Monoisotopic mass616.076111 Da
  • ChemSpider ID8070914

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Methanesulfonamide, N-[3-[[(3R,4R)-6-[(5,6-difluoro-2-benzothiazolyl)methoxy]-3,4-dihydro-4-hydroxy-2H-1-benzopyran-3-yl]methyl]-4-methoxyphenyl]-1,1,1-trifluoro- [ACD/Index Name]
N-[3-({(3R,4R)-6-[(5,6-Difluor-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl}methyl)-4-methoxyphenyl]-1,1,1-trifluormethansulfonamid [German] [ACD/IUPAC Name]
N-[3-({(3R,4R)-6-[(5,6-Difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl}methyl)-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide [ACD/IUPAC Name]
N-[3-({(3R,4R)-6-[(5,6-Difluoro-1,3-benzothiazol-2-yl)méthoxy]-4-hydroxy-3,4-dihydro-2H-chromén-3-yl}méthyl)-4-méthoxyphényl]-1,1,1-trifluorométhanesulfonamide [French] [ACD/IUPAC Name]
CHEMBL96224
CP-199331
N-{3-[(3R,4R)-6-(5,6-Difluoro-benzothiazol-2-ylmethoxy)-4-hydroxy-chroman-3-ylmethyl]-4-methoxy-phenyl}-C,C,C-trifluoro-methanesulfonamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 679.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 364.8±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 2393.84
ACD/KOC (pH 5.5): 6207.90
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 131.39
ACD/KOC (pH 7.4): 340.73
Polar Surface Area: 144 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 393.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement