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

Systemtic Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 3-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 3-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H22N3O3S+ MolecularWeight: 384.47198

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3S/c21-14-16-2-1-3-19(13-16)27(24,25)23-9-7-22(8-10-23)15-17-4-5-20-18(12-17)6-11-26-20/h1-5,12-13H,6-11,15H2/p+1