ChemSpider 2D Image | necrosulfonamide | C18H15N5O6S2

necrosulfonamide

  • Molecular FormulaC18H15N5O6S2
  • Average mass461.472 Da
  • Monoisotopic mass461.046387 Da
  • ChemSpider ID1275796
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-{4-[(3-Methoxy-2-pyrazinyl)sulfamoyl]phenyl}-3-(5-nitro-2-thienyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-{4-[(3-Methoxy-2-pyrazinyl)sulfamoyl]phenyl}-3-(5-nitro-2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-{4-[(3-Méthoxy-2-pyrazinyl)sulfamoyl]phényl}-3-(5-nitro-2-thiényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[4-[[(3-methoxy-2-pyrazinyl)amino]sulfonyl]phenyl]-3-(5-nitro-2-thienyl)-, (2E)- [ACD/Index Name]
necrosulfonamide
(2E)-N-(4-{[(3-methoxypyrazin-2-yl)amino]sulfonyl}phenyl)-3-(5-nitro(2-thienyl))prop-2-enamide
(2E)-N-[4-[[(3-methoxy-2-pyrazinyl)amino]sulfonyl]phenyl]-3-(5-nitro-2-thienyl)-2-propenamide
(2E)-N-{4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide
(E)-N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophen-2-yl)acrylamide
(E)-N-(4-(N-(3-Methoxypyrazin-2-yl)sulfamoyl)-phenyl)-3-(5-nitrothiophen-2-yl)acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63770 [DBID]
CCRIS 4693 [DBID]
ZINC01774964 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (<stereo>E</stereo>)-<element>N</element>-(4-(<element>N</element>-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)ac rylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway. ChEBI CHEBI:63770
    • Bio Activity:

      Apoptosis Tocris Bioscience 5025
      Cell Biology Tocris Bioscience 5025
      Necroptosis inhibitor Tocris Bioscience 5025
      Necroptosis inhibitor. Blocks mixed lineage kinase domain-like protein (MLKL), a critical substrate of receptor-interacting serine-threonine kinase 3 (RIP3) during necrosis. Prevents MLKL-RIP1-RIP3 ne crosome complex from interacting with downstream necrosis effectors. Tocris Bioscience 5025
      Necroptosis inhibitor. Blocks mixed lineage kinase domain-like protein (MLKL), a critical substrate of receptor-interacting serine-threonine kinase 3 (RIP3) during necrosis. Prevents MLKL-RIP1-RIP3 necrosome complex from interacting with downstream necrosis effectors. Tocris Bioscience 5025
      Other Apoptosis Tocris Bioscience 5025

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: 1.695
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 121.09
ACD/KOC (pH 5.5): 943.88
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 45.42
Polar Surface Area: 193 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 86.1±3.0 dyne/cm
Molar Volume: 292.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-016  (Modified Grain method)
    Subcooled liquid VP: 3.24E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.453
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0335 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -18.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5649
   Biowin2 (Non-Linear Model)     :   0.2473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8975  (months      )
   Biowin4 (Primary Survey Model) :   3.3561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4479
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7579
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.32E-011 Pa (3.24E-013 mm Hg)
  Log Koa (Koawin est  ): 21.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+004 
       Octanol/air (Koa) model:  1.45E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1621 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  37.8221 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.650 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.394 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5677
      Log Koc:  3.754 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.598 (BCF = 39.61)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+017  hours   (1.327E+016 days)
    Half-Life from Model Lake : 3.474E+018  hours   (1.447E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26e-007       5.71         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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