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

Systemtic Name: 1-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Openeye Name: 1-[3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone CAS Name: 1-[3-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]phenyl]ethanone IUPAC Name: 1-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Traditional Name: 1-[3-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Formula: C21H25N2O4S+ MolecularWeight: 401.4992

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C21H24N2O4S/c1-16(24)18-3-2-4-20(14-18)28(25,26)23-10-8-22(9-11-23)15-17-5-6-21-19(13-17)7-12-27-21/h2-6,13-14H,7-12,15H2,1H3/p+1