methyl 2-[4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: methyl 2-[4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 2-[[4-[(1-phenyl-5-tetrazolyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C20H23N6O4S+ MolecularWeight: 443.49942

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1S(=O)(=O)N2CC[NH+](CC2)CC3=NN=NN3C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1S(=O)(=O)N2CC[NH+](CC2)CC3=NN=NN3C4=CC=CC=C4

InChI

InChI=1S/C20H22N6O4S/c1-30-20(27)17-9-5-6-10-18(17)31(28,29)25-13-11-24(12-14-25)15-19-21-22-23-26(19)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3/p+1