methyl 4-[[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[4-(4-tert-butylphenyl)sulfonyl-1-piperazin-1-iumyl]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C25H34N3O5S+ MolecularWeight: 488.61956

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NCC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C25H33N3O5S/c1-25(2,3)21-9-11-22(12-10-21)34(31,32)28-15-13-27(14-16-28)18-23(29)26-17-19-5-7-20(8-6-19)24(30)33-4/h5-12H,13-18H2,1-4H3,(H,26,29)/p+1