phenyl 2-[4-(5-aminocarbonyl-1-methyl-pyrrol-3-yl)sulfonylpiperazin-1-ium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-(5-aminocarbonyl-1-methyl-pyrrol-3-yl)sulfonylpiperazin-1-ium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-(5-carbamoyl-1-methyl-pyrrol-3-yl)sulfonylpiperazin-1-ium-1-yl]ethanesulfonate CAS Name: 2-[4-[(5-carbamoyl-1-methyl-3-pyrrolyl)sulfonyl]-1-piperazin-1-iumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpiperazin-1-ium-1-yl]ethanesulfonate Traditional Name: 2-[4-(5-carbamoyl-1-methyl-pyrrol-3-yl)sulfonylpiperazin-1-ium-1-yl]ethanesulfonic acid phenyl ester Formula: C18H25N4O6S2+ MolecularWeight: 457.5443

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=C1C(=O)N)S(=O)(=O)N2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CN1C=C(C=C1C(=O)N)S(=O)(=O)N2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C18H24N4O6S2/c1-20-14-16(13-17(20)18(19)23)30(26,27)22-9-7-21(8-10-22)11-12-29(24,25)28-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H2,19,23)/p+1