ChemSpider 2D Image | N-{(2S,3R)-2-{[Benzyl(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-4-methoxybenzenesulfonamide | C31H39N3O6S

N-{(2S,3R)-2-{[Benzyl(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-4-methoxybenzenesulfonamide

  • Molecular FormulaC31H39N3O6S
  • Average mass581.723 Da
  • Monoisotopic mass581.255981 Da
  • ChemSpider ID26394490

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzenesulfonamide, N-[(2S,3R)-2,3,4,5,6,7-hexahydro-5-[(1S)-2-hydroxy-1-methylethyl]-3-methyl-2-[[methyl(phenylmethyl)amino]methyl]-6-oxo-1,5-benzoxazonin-9-yl]-4-methoxy- [ACD/Index Name]
N-{(2S,3R)-2-{[Benzyl(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-{(2S,3R)-2-{[Benzyl(méthyl)amino]méthyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-méthyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-{(2S,3R)-2-{[Benzyl(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 740.9±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: 401.9±35.7 °C
Index of Refraction: 1.590
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 14.83
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 101.35
ACD/KOC (pH 7.4): 684.75
Polar Surface Area: 117 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 472.8±3.0 cm3

Click to predict properties on the Chemicalize site


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