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

Systemtic Name: 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 3-[[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(=C2)C#N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC(=C2)C#N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

InChI

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