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

Systemtic Name: [3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-methyl-phenyl] 3-azanylbenzenesulfonate Openeye Name: [3-[(1-carbamimidoyl-4-piperidyl)methoxy]-5-methyl-phenyl] 3-aminobenzenesulfonate CAS Name: 3-aminobenzenesulfonic acid [3-[(1-carbamimidoyl-4-piperidinyl)methoxy]-5-methylphenyl] ester IUPAC Name: [3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-aminobenzenesulfonate Traditional Name: 3-aminobenzenesulfonic acid [3-[(1-amidino-4-piperidyl)methoxy]-5-methyl-phenyl] ester Formula: C20H26N4O4S MolecularWeight: 418.50984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC(=C2)N)OCC3CCN(CC3)C(=N)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC(=C2)N)OCC3CCN(CC3)C(=N)N

InChI

InChI=1S/C20H26N4O4S/c1-14-9-17(27-13-15-5-7-24(8-6-15)20(22)23)12-18(10-14)28-29(25,26)19-4-2-3-16(21)11-19/h2-4,9-12,15H,5-8,13,21H2,1H3,(H3,22,23)