[2-[(7-cyano-7H-benzo[d][2]benzazepin-5-yl)amino]-2-methyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[(7-cyano-7H-benzo[d][2]benzazepin-5-yl)amino]-2-methyl-propyl] 4-methylbenzenesulfonate Openeye Name: [2-[(7-cyano-7H-benzo[d][2]benzazepin-5-yl)amino]-2-methyl-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[(7-cyano-7H-benzo[d][2]benzazepin-5-yl)amino]-2-methylpropyl] ester IUPAC Name: [2-[(7-cyano-7H-benzo[d][2]benzazepin-5-yl)amino]-2-methylpropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[(7-cyano-7H-benzo[d][2]benzazepin-5-yl)amino]-2-methyl-propyl] ester Formula: C26H25N3O3S MolecularWeight: 459.56

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)NC2=NC(C3=CC=CC=C3C4=CC=CC=C42)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)NC2=NC(C3=CC=CC=C3C4=CC=CC=C42)C#N

InChI

InChI=1S/C26H25N3O3S/c1-18-12-14-19(15-13-18)33(30,31)32-17-26(2,3)29-25-23-11-7-5-9-21(23)20-8-4-6-10-22(20)24(16-27)28-25/h4-15,24H,17H2,1-3H3,(H,28,29)