9-methoxy-6-[3-methyl-4-(phenylmethyl)sulfonyl-piperazin-1-yl]benzo[b][1,4]benzoxazepine

Systemtic Name: 9-methoxy-6-[3-methyl-4-(phenylmethyl)sulfonyl-piperazin-1-yl]benzo[b][1,4]benzoxazepine Openeye Name: 6-(4-benzylsulfonyl-3-methyl-piperazin-1-yl)-9-methoxy-benzo[b][1,4]benzoxazepine CAS Name: 9-methoxy-6-[3-methyl-4-(phenylmethyl)sulfonyl-1-piperazinyl]benzo[b][1,4]benzoxazepine IUPAC Name: 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-9-methoxybenzo[b][1,4]benzoxazepine Traditional Name: 6-(4-benzylsulfonyl-3-methyl-piperazino)-9-methoxy-benzo[b][1,4]benzoxazepine Formula: C26H27N3O4S MolecularWeight: 477.57528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1S(=O)(=O)CC2=CC=CC=C2)C3=NC4=CC=CC=C4OC5=C3C=CC(=C5)OC

Isomeric SMILES

CC1CN(CCN1S(=O)(=O)CC2=CC=CC=C2)C3=NC4=CC=CC=C4OC5=C3C=CC(=C5)OC

InChI

InChI=1S/C26H27N3O4S/c1-19-17-28(14-15-29(19)34(30,31)18-20-8-4-3-5-9-20)26-22-13-12-21(32-2)16-25(22)33-24-11-7-6-10-23(24)27-26/h3-13,16,19H,14-15,17-18H2,1-2H3