(4-cyano-2-methoxy-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate

Systemtic Name: (4-cyano-2-methoxy-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Openeye Name: (4-cyano-2-methoxy-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate CAS Name: 3-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]benzoic acid (4-cyano-2-methoxyphenyl) ester IUPAC Name: (4-cyano-2-methoxyphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoic acid (4-cyano-2-methoxy-phenyl) ester Formula: C20H22N3O5S+ MolecularWeight: 416.47078

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OC3=C(C=C(C=C3)C#N)OC

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OC3=C(C=C(C=C3)C#N)OC

InChI

InChI=1S/C20H21N3O5S/c1-22-8-10-23(11-9-22)29(25,26)17-5-3-4-16(13-17)20(24)28-18-7-6-15(14-21)12-19(18)27-2/h3-7,12-13H,8-11H2,1-2H3/p+1