ChemSpider 2D Image | 3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile | C32H30N4O6S

3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile

  • Molecular FormulaC32H30N4O6S
  • Average mass598.669 Da
  • Monoisotopic mass598.188599 Da
  • ChemSpider ID395395

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril [German] [ACD/IUPAC Name]
3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile [ACD/IUPAC Name]
3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazépan-1-yl]sulfonyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[[(5R,6R)-hexahydro-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-5-(phenylmethyl)-1H-1,2,4-triazepin-1-yl]sulfonyl]- [ACD/Index Name]
3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-ylsulfonyl]benzonitrile
3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepane-1-sulfonyl]benzonitrile
3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril
3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile
744214-38-8 [RN]
BH0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS212229 [DBID]
AIDS-212229 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 834.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 458.6±37.1 °C
Index of Refraction: 1.739
Molar Refractivity: 161.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.57
ACD/KOC (pH 5.5): 1193.54
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.46
ACD/KOC (pH 7.4): 1184.04
Polar Surface Area: 154 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 90.2±5.0 dyne/cm
Molar Volume: 399.5±5.0 cm3

Click to predict properties on the Chemicalize site


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