[4-acetamido-3-[methoxycarbonyl-(N'-methylcarbamimidoyl)amino]phenyl] benzenesulfonate

Systemtic Name: [4-acetamido-3-[methoxycarbonyl-(N'-methylcarbamimidoyl)amino]phenyl] benzenesulfonate Openeye Name: [4-acetamido-3-[methoxycarbonyl-(N'-methylcarbamimidoyl)amino]phenyl] benzenesulfonate CAS Name: benzenesulfonic acid [4-acetamido-3-[[amino(methylimino)methyl]-methoxycarbonylamino]phenyl] ester IUPAC Name: [4-acetamido-3-[methoxycarbonyl-(N'-methylcarbamimidoyl)amino]phenyl] benzenesulfonate Traditional Name: benzenesulfonic acid [4-acetamido-3-[carbomethoxy-(N'-methylamidino)amino]phenyl] ester Formula: C18H20N4O6S MolecularWeight: 420.4396

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)C2=CC=CC=C2)N(C(=NC)N)C(=O)OC

Isomeric SMILES

CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)C2=CC=CC=C2)N(C(=NC)N)C(=O)OC

InChI

InChI=1S/C18H20N4O6S/c1-12(23)21-15-10-9-13(28-29(25,26)14-7-5-4-6-8-14)11-16(15)22(17(19)20-2)18(24)27-3/h4-11H,1-3H3,(H2,19,20)(H,21,23)