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

Systemtic Name: 1-[4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Openeye Name: 1-[4-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone CAS Name: 1-[4-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]phenyl]ethanone IUPAC Name: 1-[4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Traditional Name: 1-[4-[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=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

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

InChI

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