4-[(E)-N-[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]-C-methyl-carbonimidoyl]-2-methoxy-phenolate

Systemtic Name: 4-[(E)-N-[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]-C-methyl-carbonimidoyl]-2-methoxy-phenolate Openeye Name: 4-[(E)-N-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-C-methyl-carbonimidoyl]-2-methoxy-phenolate CAS Name: 4-[(1E)-1-[[2-[4-(4-bromophenyl)sulfonyl-1-piperazin-1-iumyl]-1-oxoethyl]hydrazinylidene]ethyl]-2-methoxyphenolate IUPAC Name: 4-[(E)-N-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenolate Traditional Name: 4-[(E)-N-[[2-(4-brosylpiperazin-1-ium-1-yl)acetyl]amino]-C-methyl-carbonimidoyl]-2-methoxy-phenolate Formula: C21H25BrN4O5S MolecularWeight: 525.416

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Descriptors Computed from Structure

Canonical SMILES:

CC(=NNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Br)C3=CC(=C(C=C3)[O-])OC

Isomeric SMILES

C/C(=N\NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Br)/C3=CC(=C(C=C3)[O-])OC

InChI

InChI=1S/C21H25BrN4O5S/c1-15(16-3-8-19(27)20(13-16)31-2)23-24-21(28)14-25-9-11-26(12-10-25)32(29,30)18-6-4-17(22)5-7-18/h3-8,13,27H,9-12,14H2,1-2H3,(H,24,28)/b23-15+