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
[CAS# 139308-65-9]

Identification

• Name: 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
• Synonyms: 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; Tolafentrine; Tolafentrine [Inn]
• Molecular Formula: C₂₈H₃₁N₃O₄S
• Molecular Weight: 505.63
• CAS Registry Number: 139308-65-9
• SMILES: [C@H]12C5=C(C(=N[C@H]1CCN(C2)C)C3=CC=C(C=C3)N[S](C4=CC=C(C=C4)C)(=O)=O)C=C(OC)C(=C5)OC
• InChI: 1S/C28H31N3O4S/c1-18-5-11-21(12-6-18)36(32,33)30-20-9-7-19(8-10-20)28-23-16-27(35-4)26(34-3)15-22(23)24-17-31(2)14-13-25(24)29-28/h5-12,15-16,24-25,30H,13-14,17H2,1-4H3/t24-,25-/m0/s1
• InChIKey: FVZJIAUYFDQQKJ-DQEYMECFSA-N

Properties

• Density: 1.296g/cm³ (Cal.)
• Boiling point: 624.675°C at 760 mmHg (Cal.)
• Flash point: 331.592°C (Cal.)