ChemSpider 2D Image | N-{2-[(4-{[3-(tert-butylamino)pyridin-2-yl](methyl)amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide | C25H34N6O3S

N-{2-[(4-{[3-(tert-butylamino)pyridin-2-yl](methyl)amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide

  • Molecular FormulaC25H34N6O3S
  • Average mass498.641 Da
  • Monoisotopic mass498.241302 Da
  • ChemSpider ID407257

More details:

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

1-((5-methanesulfonamidoindol-2-yl)carbonyl)-4-(N-methyl-N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)amino)piperidine
1-[(5-Methanesulfonamidoindol-2-yl)carbonyl]-4-[N-methyl-N-[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]piperidine
4-Piperidinamine, N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)-N-methyl-1-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-
4-Piperidinamine, N-[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]-N-methyl-1-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-
Methanesulfonamide, N-[2-[[4-[[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]methylamino]-1-piperidinyl]carbonyl]-1H-indol-5-yl]- [ACD/Index Name]
N-(2-{[4-(Methyl{3-[(2-methyl-2-propanyl)amino]-2-pyridinyl}amino)-1-piperidinyl]carbonyl}-1H-indol-5-yl)methanesulfonamide [ACD/IUPAC Name]
N-(2-{[4-(Méthyl{3-[(2-méthyl-2-propanyl)amino]-2-pyridinyl}amino)-1-pipéridinyl]carbonyl}-1H-indol-5-yl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-{[4-(Methyl{3-[(2-methyl-2-propanyl)amino]-2-pyridinyl}amino)-1-piperidinyl]carbonyl}-1H-indol-5-yl)methansulfonamid [German] [ACD/IUPAC Name]
N-{2-[(4-{[3-(tert-butylamino)pyridin-2-yl](methyl)amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide
(Alkylamino)piperidine BHAP Analog 7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS032902 [DBID]
AIDS-032902 [DBID]
U-95133 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 728.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 394.1±35.7 °C
Index of Refraction: 1.663
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.17
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 7.93
ACD/KOC (pH 7.4): 88.61
Polar Surface Area: 119 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 373.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-016  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  0.5059
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.473E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -22.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0572
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2270  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7022
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2841
 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):  6.25E-011 Pa (4.69E-013 mm Hg)
  Log Koa (Koawin est  ): 26.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E+004 
       Octanol/air (Koa) model:  2.79E+013 
   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 = 302.9313 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.422 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.953E+005
      Log Koc:  5.842 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+021  hours   (5.044E+019 days)
    Half-Life from Model Lake : 1.321E+022  hours   (5.503E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       7.97e-012       0.847        1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.841           3.89e+004    0          
     Persistence Time: 7.83e+003 hr

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