ethyl 4-[4-[(5-nitroindazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(5-nitroindazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(5-nitroindazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(5-nitro-1-indazolyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(5-nitroindazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(5-nitroindazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C21H24N5O6S+ MolecularWeight: 474.51016

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C4=C(C=C(C=C4)[N+](=O)[O-])C=N3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C4=C(C=C(C=C4)[N+](=O)[O-])C=N3

InChI

InChI=1S/C21H23N5O6S/c1-2-32-21(27)16-3-6-19(7-4-16)33(30,31)24-11-9-23(10-12-24)15-25-20-8-5-18(26(28)29)13-17(20)14-22-25/h3-8,13-14H,2,9-12,15H2,1H3/p+1