[3-[(2-carbamimidoyl-1,2-oxazinan-5-yl)methoxy]-5-methyl-phenyl] 2-methylsulfonylbenzenesulfonate

Systemtic Name: [3-[(2-carbamimidoyl-1,2-oxazinan-5-yl)methoxy]-5-methyl-phenyl] 2-methylsulfonylbenzenesulfonate Openeye Name: [3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methyl-phenyl] 2-methylsulfonylbenzenesulfonate CAS Name: 2-methylsulfonylbenzenesulfonic acid [3-[(2-carbamimidoyl-5-oxazinanyl)methoxy]-5-methylphenyl] ester IUPAC Name: [3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenyl] 2-methylsulfonylbenzenesulfonate Traditional Name: 2-mesylbenzenesulfonic acid [3-[(2-amidinooxazinan-5-yl)methoxy]-5-methyl-phenyl] ester Formula: C20H25N3O7S2 MolecularWeight: 483.5584

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2S(=O)(=O)C)OCC3CCN(OC3)C(=N)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2S(=O)(=O)C)OCC3CCN(OC3)C(=N)N

InChI

InChI=1S/C20H25N3O7S2/c1-14-9-16(28-12-15-7-8-23(20(21)22)29-13-15)11-17(10-14)30-32(26,27)19-6-4-3-5-18(19)31(2,24)25/h3-6,9-11,15H,7-8,12-13H2,1-2H3,(H3,21,22)