methyl 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]sulfamoyl]benzoate

Systemtic Name: methyl 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]sulfamoyl]benzoate Openeye Name: methyl 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]sulfamoyl]benzoate CAS Name: 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]sulfamoyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]sulfamoyl]benzoate Traditional Name: 4-[[3-(1-pyrrolin-1-ium-2-ylsulfamoyl)phenyl]sulfamoyl]benzoic acid methyl ester Formula: C18H20N3O6S2+ MolecularWeight: 438.4979

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)S(=O)(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=[NH+]CCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)S(=O)(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=[NH+]CCC3

InChI

InChI=1S/C18H19N3O6S2/c1-27-18(22)13-7-9-15(10-8-13)28(23,24)20-14-4-2-5-16(12-14)29(25,26)21-17-6-3-11-19-17/h2,4-5,7-10,12,20H,3,6,11H2,1H3,(H,19,21)/p+1