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

Systemtic Name: [3-[(1-carbamimidoylpiperidin-3-yl)methoxy]-5-methyl-phenyl] 2-chloranylbenzenesulfonate Openeye Name: [3-[(1-carbamimidoyl-3-piperidyl)methoxy]-5-methyl-phenyl] 2-chlorobenzenesulfonate CAS Name: 2-chlorobenzenesulfonic acid [3-[(1-carbamimidoyl-3-piperidinyl)methoxy]-5-methylphenyl] ester IUPAC Name: [3-[(1-carbamimidoylpiperidin-3-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate Traditional Name: 2-chlorobenzenesulfonic acid [3-[(1-amidino-3-piperidyl)methoxy]-5-methyl-phenyl] ester Formula: C20H24ClN3O4S MolecularWeight: 437.94026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2Cl)OCC3CCCN(C3)C(=N)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2Cl)OCC3CCCN(C3)C(=N)N

InChI

InChI=1S/C20H24ClN3O4S/c1-14-9-16(27-13-15-5-4-8-24(12-15)20(22)23)11-17(10-14)28-29(25,26)19-7-3-2-6-18(19)21/h2-3,6-7,9-11,15H,4-5,8,12-13H2,1H3,(H3,22,23)