[3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methyl-phenyl] 2-nitrobenzenesulfonate

Systemtic Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methyl-phenyl] 2-nitrobenzenesulfonate Openeye Name: [3-(1-carbamimidoyl-4-piperidyl)-2-methoxy-5-methyl-phenyl] 2-nitrobenzenesulfonate CAS Name: 2-nitrobenzenesulfonic acid [3-(1-carbamimidoyl-4-piperidinyl)-2-methoxy-5-methylphenyl] ester IUPAC Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methylphenyl] 2-nitrobenzenesulfonate Traditional Name: 2-nitrobenzenesulfonic acid [3-(1-amidino-4-piperidyl)-2-methoxy-5-methyl-phenyl] ester Formula: C20H24N4O6S MolecularWeight: 448.49276

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C2CCN(CC2)C(=N)N)OC)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C(=C1)C2CCN(CC2)C(=N)N)OC)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C20H24N4O6S/c1-13-11-15(14-7-9-23(10-8-14)20(21)22)19(29-2)17(12-13)30-31(27,28)18-6-4-3-5-16(18)24(25)26/h3-6,11-12,14H,7-10H2,1-2H3,(H3,21,22)