ChemSpider 2D Image | N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide | C28H35Cl2N5O5S

N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide

  • Molecular FormulaC28H35Cl2N5O5S
  • Average mass624.579 Da
  • Monoisotopic mass623.173584 Da
  • ChemSpider ID28654483

  • 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-[(2S,3S)-2-[[[(3,4-dichlorophenyl)methyl]methylamino]methyl]-2,3,4,5,6,7-hexahydro-5-[(1R)-2-hydroxy-1-methylethyl]-3-methyl-6-oxo-1,5-benzoxazonin-9-yl]-1-methyl- [ACD/Index Name]
N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide
N-{(2S,3S)-2-{[(3,4-Dichlorbenzyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-1-methyl-1H-imidazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-{(2S,3S)-2-{[(3,4-Dichlorobenzyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-1-methyl-1H-imidazole-4-sulfonamide [ACD/IUPAC Name]
N-{(2S,3S)-2-{[(3,4-Dichlorobenzyl)(méthyl)amino]méthyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-méthyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-1-méthyl-1H-imidazole-4-sulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 804.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 440.3±37.1 °C
Index of Refraction: 1.639
Molar Refractivity: 160.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 8.06
ACD/KOC (pH 5.5): 59.88
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 34.15
ACD/KOC (pH 7.4): 253.67
Polar Surface Area: 125 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 446.7±7.0 cm3

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