methyl 4-[[4-(2-methyl-5-nitro-phenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-(2-methyl-5-nitro-phenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-(2-methyl-5-nitro-phenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[4-(2-methyl-5-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[4-(2-methyl-5-nitro-phenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C20H24N3O6S+ MolecularWeight: 434.48606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C20H23N3O6S/c1-15-3-8-18(23(25)26)13-19(15)30(27,28)22-11-9-21(10-12-22)14-16-4-6-17(7-5-16)20(24)29-2/h3-8,13H,9-12,14H2,1-2H3/p+1