[2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

Systemtic Name: [2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate CAS Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Traditional Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [2-(4-besylpiperazino)-2-keto-ethyl] ester Formula: C22H23ClN2O7S MolecularWeight: 494.94522

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)C(=O)OCC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)C(=O)OCC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)Cl)OC1

InChI

InChI=1S/C22H23ClN2O7S/c23-18-13-16(14-19-21(18)31-12-4-11-30-19)22(27)32-15-20(26)24-7-9-25(10-8-24)33(28,29)17-5-2-1-3-6-17/h1-3,5-6,13-14H,4,7-12,15H2