2,8-dimethyl-6-[4-(phenylsulfonyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine

Systemtic Name: 2,8-dimethyl-6-[4-(phenylsulfonyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine Openeye Name: 6-[4-(benzenesulfonyl)piperazin-1-yl]-2,8-dimethyl-benzo[b][1,4]benzoxazepine CAS Name: 6-[4-(benzenesulfonyl)-1-piperazinyl]-2,8-dimethylbenzo[b][1,4]benzoxazepine IUPAC Name: 6-[4-(benzenesulfonyl)piperazin-1-yl]-2,8-dimethylbenzo[b][1,4]benzoxazepine Traditional Name: 6-(4-besylpiperazino)-2,8-dimethyl-benzo[b][1,4]benzoxazepine Formula: C25H25N3O3S MolecularWeight: 447.5493

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC3=C(C=CC(=C3)C)N=C2N4CCN(CC4)S(=O)(=O)C5=CC=CC=C5

Isomeric SMILES

CC1=CC2=C(C=C1)OC3=C(C=CC(=C3)C)N=C2N4CCN(CC4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H25N3O3S/c1-18-9-11-23-21(16-18)25(26-22-10-8-19(2)17-24(22)31-23)27-12-14-28(15-13-27)32(29,30)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3