2-[4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methyl]phenyl]benzenecarbonitrile

Systemtic Name: 2-[4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile CAS Name: 2-[4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile Traditional Name: 2-[4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]methyl]phenyl]benzonitrile Formula: C27H27N3O4S MolecularWeight: 489.58598

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)CC4=CC=C(C=C4)C5=CC=CC=C5C#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)CC4=CC=C(C=C4)C5=CC=CC=C5C#N)OC1

InChI

InChI=1S/C27H27N3O4S/c28-19-23-4-1-2-5-25(23)22-8-6-21(7-9-22)20-29-12-14-30(15-13-29)35(31,32)24-10-11-26-27(18-24)34-17-3-16-33-26/h1-2,4-11,18H,3,12-17,20H2