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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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