[3-[methoxycarbonyl-(N'-propylcarbamimidoyl)amino]-4-(2-methoxyethanoylamino)phenyl] benzenesulfonate

Systemtic Name: [3-[methoxycarbonyl-(N'-propylcarbamimidoyl)amino]-4-(2-methoxyethanoylamino)phenyl] benzenesulfonate Openeye Name: [4-[(2-methoxyacetyl)amino]-3-[methoxycarbonyl-(N'-propylcarbamimidoyl)amino]phenyl] benzenesulfonate CAS Name: benzenesulfonic acid [3-[[amino(propylimino)methyl]-methoxycarbonylamino]-4-[(2-methoxy-1-oxoethyl)amino]phenyl] ester IUPAC Name: [4-[(2-methoxyacetyl)amino]-3-[methoxycarbonyl-(N'-propylcarbamimidoyl)amino]phenyl] benzenesulfonate Traditional Name: benzenesulfonic acid [3-[carbomethoxy-(N'-propylamidino)amino]-4-[(2-methoxyacetyl)amino]phenyl] ester Formula: C21H26N4O7S MolecularWeight: 478.51874

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O7S/c1-4-12-23-20(22)25(21(27)31-3)18-13-15(10-11-17(18)24-19(26)14-30-2)32-33(28,29)16-8-6-5-7-9-16/h5-11,13H,4,12,14H2,1-3H3,(H2,22,23)(H,24,26)