3-chloranyl-4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]benzenecarbonitrile

Systemtic Name: 3-chloranyl-4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]benzenecarbonitrile Openeye Name: 3-chloro-4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxo-ethoxy]benzonitrile CAS Name: 3-chloro-4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]-2-oxoethoxy]benzonitrile IUPAC Name: 3-chloro-4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile Traditional Name: 3-chloro-4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]-2-keto-ethoxy]benzonitrile Formula: C22H22ClN3O6S MolecularWeight: 491.94458

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)C(=O)COC4=C(C=C(C=C4)C#N)Cl)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)C(=O)COC4=C(C=C(C=C4)C#N)Cl)OC1

InChI

InChI=1S/C22H22ClN3O6S/c23-18-12-16(14-24)2-4-19(18)32-15-22(27)25-6-8-26(9-7-25)33(28,29)17-3-5-20-21(13-17)31-11-1-10-30-20/h2-5,12-13H,1,6-11,15H2