ChemSpider 2D Image | N-[4-({[(4S,5R,6R)-6-[4-(Hydroxymethyl)phenyl]-5-methyl-2-(4-{[(8-quinolinylsulfonyl)amino]methyl}phenyl)-1,3-dioxan-4-yl]methyl}sulfanyl)phenyl]acetamide | C37H37N3O6S2

N-[4-({[(4S,5R,6R)-6-[4-(Hydroxymethyl)phenyl]-5-methyl-2-(4-{[(8-quinolinylsulfonyl)amino]methyl}phenyl)-1,3-dioxan-4-yl]methyl}sulfanyl)phenyl]acetamide

  • Molecular FormulaC37H37N3O6S2
  • Average mass683.836 Da
  • Monoisotopic mass683.212402 Da
  • ChemSpider ID5112496
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

Acetamide, N-[4-[[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(8-quinolinylsulfonyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]thio]phenyl]- [ACD/Index Name]
N-[4-({[(4S,5R,6R)-6-[4-(Hydroxyméthyl)phényl]-5-méthyl-2-(4-{[(8-quinoléinylsulfonyl)amino]méthyl}phényl)-1,3-dioxan-4-yl]méthyl}sulfanyl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-({[(4S,5R,6R)-6-[4-(Hydroxymethyl)phenyl]-5-methyl-2-(4-{[(8-quinolinylsulfonyl)amino]methyl}phenyl)-1,3-dioxan-4-yl]methyl}sulfanyl)phenyl]acetamide [ACD/IUPAC Name]
N-{4-[({(4S,5R,6R)-2-(4-{[(8-Chinolinylsulfonyl)amino]methyl}phenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)sulfanyl]phenyl}acetamid [German] [ACD/IUPAC Name]

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

DIOX1_000886 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 189.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5174.51
ACD/KOC (pH 5.5): 15845.72
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5116.72
ACD/KOC (pH 7.4): 15668.77
Polar Surface Area: 161 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 491.8±5.0 cm3

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