ChemSpider 2D Image | 4-chloro-N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide | C30H42ClN3O5S

4-chloro-N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide

  • Molecular FormulaC30H42ClN3O5S
  • Average mass592.190 Da
  • Monoisotopic mass591.253357 Da
  • ChemSpider ID29403768

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-Chlor-N-{(2S,3R)-2-{[(cyclohexylmethyl)(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}benzolsulfonamid [German] [ACD/IUPAC Name]
4-chloro-N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
4-Chloro-N-{(2S,3R)-2-{[(cyclohexylmethyl)(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}benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-{(2S,3R)-2-{[(cyclohexylméthyl)(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}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-[(2S,3R)-2-[[(cyclohexylmethyl)methylamino]methyl]-2,3,4,5,6,7-hexahydro-5-[(1S)-2-hydroxy-1-methylethyl]-3-methyl-6-oxo-1,5-benzoxazonin-9-yl]- [ACD/Index 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: 734.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.7±35.7 °C
Index of Refraction: 1.573
Molar Refractivity: 159.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 5.10
ACD/KOC (pH 5.5): 17.56
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 166.31
ACD/KOC (pH 7.4): 572.51
Polar Surface Area: 108 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 482.6±3.0 cm3

Click to predict properties on the Chemicalize site


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