phenyl 3-(butanoylamino)-4-[methoxycarbonyl-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]benzenesulfonate

Systemtic Name: phenyl 3-(butanoylamino)-4-[methoxycarbonyl-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]benzenesulfonate Openeye Name: phenyl 3-(butanoylamino)-4-[methoxycarbonyl-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]benzenesulfonate CAS Name: 4-[[(Z)-amino(methoxycarbonylimino)methyl]-methoxycarbonylamino]-3-(1-oxobutylamino)benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-(butanoylamino)-4-[methoxycarbonyl-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]benzenesulfonate Traditional Name: 3-butyramido-4-[carbomethoxy-[(Z)-N'-carbomethoxyamidino]amino]benzenesulfonic acid phenyl ester Formula: C21H24N4O8S MolecularWeight: 492.50226

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=C(C=CC(=C1)S(=O)(=O)OC2=CC=CC=C2)N(C(=NC(=O)OC)N)C(=O)OC

Isomeric SMILES

CCCC(=O)NC1=C(C=CC(=C1)S(=O)(=O)OC2=CC=CC=C2)N(/C(=N\C(=O)OC)/N)C(=O)OC

InChI

InChI=1S/C21H24N4O8S/c1-4-8-18(26)23-16-13-15(34(29,30)33-14-9-6-5-7-10-14)11-12-17(16)25(21(28)32-3)19(22)24-20(27)31-2/h5-7,9-13H,4,8H2,1-3H3,(H,23,26)(H2,22,24,27)