4'-(Cis-1,2,3,4,4A,10B-Hexahydro-8,9-Dimethoxy-2-Methylbenzo[C][1,6]Naphthyridin-6-Yl)-P-Toluenesulfonanilide

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Properties Simple | Detailed

Formula C25H31N3O4S
IUPAC Name (e)-n-[4-[(2r,4as,10br)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1h-benzo[c][1,6]naphthyridin-6-yl]phenyl]but-2-ene-2-sulfonamide
Molecular Mass 469.596 g·mol−1
Heat of Formation -308.8 ± 16.7 kJ·mol−1
Dipole Moment 6.14 ± 1.08 D
Volume 598.54 Å 3
Surface Area 484.0 Å 2
HOMO Energy -8.41 ± 0.55 eV
LUMO Energy 2.46 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-4'-(cis-1,2,3,4,4a,10b-hexahydro-8,9-dimethoxy-2-methylbenzo(c)(1,6)naphthyridin-6-yl)-p-toluenesulfonanilide
  • n-[4-[(4as,10br)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1h-pyrido[4,3-c]isoquinolin-6-yl]phenyl]-4-methyl-benzenesulfonamide
  • n-[4-[(4as,10br)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1h-pyrido[4,3-c]isoquinolin-6-yl]phenyl]-4-methylbenzenesulfonamide
  • tolafentrine
CAS Number(s)
  • 139308-65-9
InChIKey FVZJIAUYFDQQKJ-DQEYMECFSA-N
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