ChemSpider 2D Image | tolafentrine | C28H31N3O4S

tolafentrine

  • Molecular FormulaC28H31N3O4S
  • Average mass505.628 Da
  • Monoisotopic mass505.203522 Da
  • ChemSpider ID8003254

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

11U7K6T56X
139308-65-9 [RN]
Benzenesulfonamide, N-[4-[(4aR,10bS)-1,2,3,4,4a,10b-hexahydro-8,9-dimethoxy-2-methylbenzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methyl- [ACD/Index Name]
N-{4-[(4aR,10bS)-8,9-Dimethoxy-2-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c][1,6]naphthyridin-6-yl]phenyl}-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-{4-[(4aR,10bS)-8,9-Dimethoxy-2-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c][1,6]naphthyridin-6-yl]phenyl}-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-{4-[(4aR,10bS)-8,9-Diméthoxy-2-méthyl-1,2,3,4,4a,10b-hexahydrobenzo[c][1,6]naphtyridin-6-yl]phényl}-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
tolafentrine [INN]
N-[4-[(4Ar,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide
N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-pyrido[4,3-c]isoquinolin-6-yl]phenyl]-4-methylbenzenesulfonamide
N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-pyrido[4,3-c]isoquinolin-6-yl]phenyl]-4-methyl-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7113 [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: 624.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.6±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 140.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 9.11
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 13.35
ACD/KOC (pH 7.4): 48.75
Polar Surface Area: 89 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 390.2±7.0 cm3

Click to predict properties on the Chemicalize site


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