(4-methylsulfanylphenyl)methyl 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate

Systemtic Name: (4-methylsulfanylphenyl)methyl 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate Openeye Name: (4-methylsulfanylphenyl)methyl 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-piperidinecarboxylic acid [4-(methylthio)phenyl]methyl ester IUPAC Name: (4-methylsulfanylphenyl)methyl 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)isonipecotic acid [4-(methylthio)benzyl] ester Formula: C23H27NO6S2 MolecularWeight: 477.59358

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CSC1=CC=C(C=C1)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C23H27NO6S2/c1-31-19-5-3-17(4-6-19)16-30-23(25)18-9-11-24(12-10-18)32(26,27)20-7-8-21-22(15-20)29-14-2-13-28-21/h3-8,15,18H,2,9-14,16H2,1H3