4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylmethyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylmethyl]benzenecarbonitrile Openeye Name: 4-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylmethyl]benzonitrile CAS Name: 4-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]sulfonylmethyl]benzonitrile IUPAC Name: 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylmethyl]benzonitrile Traditional Name: 4-[[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylmethyl]benzonitrile Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C21H23N3O3S/c22-14-17-1-3-18(4-2-17)16-28(25,26)24-10-8-23(9-11-24)15-19-5-6-21-20(13-19)7-12-27-21/h1-6,13H,7-12,15-16H2/p+1