ChemSpider 2D Image | N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide | C24H34N4O6S2

N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide

  • Molecular FormulaC24H34N4O6S2
  • Average mass538.680 Da
  • Monoisotopic mass538.191956 Da
  • ChemSpider ID26644125

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Imidazole-4-sulfonamide, N,1-dimethyl-N-[[(4S,5R)-2,3,4,5-tetrahydro-2-[(1R)-2-hydroxy-1-methylethyl]-4-methyl-8-(3-methyl-1-butyn-1-yl)-1,1-dioxido-6,1,2-benzoxathiazocin-5-yl]methyl]- [ACD/Index Name]
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide
N-{[(4S,5R)-2-[(2R)-1-Hydroxy-2-propanyl]-4-methyl-8-(3-methyl-1-butin-1-yl)-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-5-yl]methyl}-N,1-dimethyl-1H-imidazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-{[(4S,5R)-2-[(2R)-1-Hydroxy-2-propanyl]-4-methyl-8-(3-methyl-1-butyn-1-yl)-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-5-yl]methyl}-N,1-dimethyl-1H-imidazole-4-sulfonamide [ACD/IUPAC Name]
N-{[(4S,5R)-2-[(2R)-1-Hydroxy-2-propanyl]-4-méthyl-8-(3-méthyl-1-butyn-1-yl)-1,1-dioxydo-2,3,4,5-tétrahydro-6,1,2-benzoxathiazocin-5-yl]méthyl}-N,1-diméthyl-1H-imidazole-4-sulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 740.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 401.7±35.7 °C
Index of Refraction: 1.606
Molar Refractivity: 141.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.99
ACD/KOC (pH 5.5): 815.48
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.02
ACD/KOC (pH 7.4): 815.80
Polar Surface Area: 139 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 409.1±7.0 cm3

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