2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C20H22N3O4S+ MolecularWeight: 400.47138

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2C#N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2C#N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C20H21N3O4S/c21-14-16-3-1-2-4-17(16)15-22-7-9-23(10-8-22)28(24,25)18-5-6-19-20(13-18)27-12-11-26-19/h1-6,13H,7-12,15H2/p+1