ChemSpider 2D Image | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | C32H38N4O5S

N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide

  • Molecular FormulaC32H38N4O5S
  • Average mass590.733 Da
  • Monoisotopic mass590.256287 Da
  • ChemSpider ID8114056
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1H-[1,2,5]Thiadiazepino[3,4,5-hi]indole-9-carboxamide, 7-ethyl-3,4-dihydro-N-[(1S,2R)-2-hydroxy-3-[[(3-methoxyphenyl)methyl]amino]-1-(phenylmethyl)propyl]-1-methyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 7-éthyl-N-{(2S,3R)-3-hydroxy-4-[(3-méthoxybenzyl)amino]-1-phényl-2-butanyl}-1-méthyl-3,4-dihydro-1H-[1,2,5]thiadiazépino[3,4,5-hi]indole-9-carboxamide [French] [ACD/IUPAC Name]
7-Ethyl-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indol-9-carboxamid-2,2-dioxid [German] [ACD/IUPAC Name]
7-Ethyl-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide [ACD/IUPAC Name]
N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
7,6,5 tricyclic sulfonamide, 22

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 163.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 3.01
ACD/KOC (pH 5.5): 13.25
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 135.46
ACD/KOC (pH 7.4): 595.98
Polar Surface Area: 121 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 453.9±7.0 cm3

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