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

Systemtic Name: (4-pyrazol-1-ylphenyl)methyl 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate Openeye Name: (4-pyrazol-1-ylphenyl)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-(1-pyrazolyl)phenyl]methyl ester IUPAC Name: (4-pyrazol-1-ylphenyl)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-pyrazol-1-ylbenzyl) ester Formula: C25H27N3O6S MolecularWeight: 497.56338

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)C(=O)OCC4=CC=C(C=C4)N5C=CC=N5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)C(=O)OCC4=CC=C(C=C4)N5C=CC=N5)OC1

InChI

InChI=1S/C25H27N3O6S/c29-25(34-18-19-3-5-21(6-4-19)28-12-1-11-26-28)20-9-13-27(14-10-20)35(30,31)22-7-8-23-24(17-22)33-16-2-15-32-23/h1,3-8,11-12,17,20H,2,9-10,13-16,18H2