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

Systemtic Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]carbonylbenzenecarbonitrile Openeye Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]benzonitrile CAS Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]-oxomethyl]benzonitrile IUPAC Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]benzonitrile Traditional Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]benzonitrile Formula: C21H21N3O5S MolecularWeight: 427.47354

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O5S/c22-15-16-3-1-4-17(13-16)21(25)23-7-9-24(10-8-23)30(26,27)18-5-6-19-20(14-18)29-12-2-11-28-19/h1,3-6,13-14H,2,7-12H2