2-methyl-6-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine

Systemtic Name: 2-methyl-6-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine Openeye Name: 2-methyl-6-[4-(m-tolylsulfonyl)-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine CAS Name: 2-methyl-6-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine IUPAC Name: 2-methyl-6-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine Traditional Name: 2-methyl-6-[4-(m-tolylsulfonyl)-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine Formula: C26H27N3O3S MolecularWeight: 461.57588

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)S(=O)(=O)N2CCCN(CC2)C3=NC4=C(C=C(C=C4)C)OC5=CC=CC=C53

Isomeric SMILES

CC1=CC(=CC=C1)S(=O)(=O)N2CCCN(CC2)C3=NC4=C(C=C(C=C4)C)OC5=CC=CC=C53

InChI

InChI=1S/C26H27N3O3S/c1-19-7-5-8-21(17-19)33(30,31)29-14-6-13-28(15-16-29)26-22-9-3-4-10-24(22)32-25-18-20(2)11-12-23(25)27-26/h3-5,7-12,17-18H,6,13-16H2,1-2H3