1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(4-methyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(coumaran-5-ylmethyl)-4-(4-methyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium Formula: C20H24N3O5S+ MolecularWeight: 418.48666

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O5S/c1-15-2-4-18(13-19(15)23(24)25)29(26,27)22-9-7-21(8-10-22)14-16-3-5-20-17(12-16)6-11-28-20/h2-5,12-13H,6-11,14H2,1H3/p+1