ChemSpider 2D Image | N~2~-(1,1-Dioxido-1,2-benzothiazol-3-yl)-N-[(2S)-1-(1,2,4-oxadiazol-3-yl)-1-oxo-2-butanyl]-3-[(2-pyridinylmethyl)sulfonyl]-L-alaninamide | C22H22N6O7S2

N2-(1,1-Dioxido-1,2-benzothiazol-3-yl)-N-[(2S)-1-(1,2,4-oxadiazol-3-yl)-1-oxo-2-butanyl]-3-[(2-pyridinylmethyl)sulfonyl]-L-alaninamide

  • Molecular FormulaC22H22N6O7S2
  • Average mass546.576 Da
  • Monoisotopic mass546.099121 Da
  • ChemSpider ID9653167
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

N2-(1,1-Dioxido-1,2-benzothiazol-3-yl)-N-[(2S)-1-(1,2,4-oxadiazol-3-yl)-1-oxo-2-butanyl]-3-[(2-pyridinylmethyl)sulfonyl]-L-alaninamid [German] [ACD/IUPAC Name]
N2-(1,1-Dioxido-1,2-benzothiazol-3-yl)-N-[(2S)-1-(1,2,4-oxadiazol-3-yl)-1-oxo-2-butanyl]-3-[(2-pyridinylmethyl)sulfonyl]-L-alaninamide [ACD/IUPAC Name]
N2-(1,1-Dioxydo-1,2-benzothiazol-3-yl)-N-[(2S)-1-(1,2,4-oxadiazol-3-yl)-1-oxo-2-butanyl]-3-[(2-pyridinylméthyl)sulfonyl]-L-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-N-[(1S)-1-(1,2,4-oxadiazol-3-ylcarbonyl)propyl]-3-[(2-pyridinylmethyl)sulfonyl]-, (2R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 134.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.13
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.65
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.70
Polar Surface Area: 207 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 70.5±7.0 dyne/cm
Molar Volume: 341.2±7.0 cm3

Click to predict properties on the Chemicalize site






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