[3-[(2-carbamimidoyl-1,2-oxazinan-5-yl)methoxy]-5-methyl-phenyl] 2,4-bis(methylsulfonyl)benzenesulfonate

Systemtic Name: [3-[(2-carbamimidoyl-1,2-oxazinan-5-yl)methoxy]-5-methyl-phenyl] 2,4-bis(methylsulfonyl)benzenesulfonate Openeye Name: [3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methyl-phenyl] 2,4-bis(methylsulfonyl)benzenesulfonate CAS Name: 2,4-bis(methylsulfonyl)benzenesulfonic acid [3-[(2-carbamimidoyl-5-oxazinanyl)methoxy]-5-methylphenyl] ester IUPAC Name: [3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenyl] 2,4-bis(methylsulfonyl)benzenesulfonate Traditional Name: 2,4-dimesylbenzenesulfonic acid [3-[(2-amidinooxazinan-5-yl)methoxy]-5-methyl-phenyl] ester Formula: C21H27N3O9S3 MolecularWeight: 561.64878

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O9S3/c1-14-8-16(31-12-15-6-7-24(21(22)23)32-13-15)10-17(9-14)33-36(29,30)19-5-4-18(34(2,25)26)11-20(19)35(3,27)28/h4-5,8-11,15H,6-7,12-13H2,1-3H3,(H3,22,23)