ethyl 4-[4-[2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(3-methoxyanilino)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-(3-methoxyanilino)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-keto-2-(m-anisidino)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C22H28N3O6S+ MolecularWeight: 462.53922

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC3=CC(=CC=C3)OC

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC3=CC(=CC=C3)OC

InChI

InChI=1S/C22H27N3O6S/c1-3-31-22(27)17-7-9-20(10-8-17)32(28,29)25-13-11-24(12-14-25)16-21(26)23-18-5-4-6-19(15-18)30-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,23,26)/p+1