[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-(p-tolylsulfonylamino)benzoate CAS Name: 3-[(4-methylphenyl)sulfonylamino]benzoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate Traditional Name: 3-(tosylamino)benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C25H27N4O5S+ MolecularWeight: 495.57068

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C25H26N4O5S/c1-19-8-10-22(11-9-19)35(32,33)27-21-6-4-5-20(17-21)25(31)34-18-24(30)29-15-13-28(14-16-29)23-7-2-3-12-26-23/h2-12,17,27H,13-16,18H2,1H3/p+1