[5-[[(3,5-dinitrophenyl)carbonyl-(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] methanesulfonate

Systemtic Name: [5-[[(3,5-dinitrophenyl)carbonyl-(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] methanesulfonate Openeye Name: [5-[[(3,5-dinitrobenzoyl)-isobutyl-amino]methyl]-2-methoxy-phenyl] methanesulfonate CAS Name: methanesulfonic acid [5-[[[(3,5-dinitrophenyl)-oxomethyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[(3,5-dinitrobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate Traditional Name: methanesulfonic acid [5-[[(3,5-dinitrobenzoyl)-isobutyl-amino]methyl]-2-methoxy-phenyl] ester Formula: C20H23N3O9S MolecularWeight: 481.47632

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN(CC1=CC(=C(C=C1)OC)OS(=O)(=O)C)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)CN(CC1=CC(=C(C=C1)OC)OS(=O)(=O)C)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O9S/c1-13(2)11-21(12-14-5-6-18(31-3)19(7-14)32-33(4,29)30)20(24)15-8-16(22(25)26)10-17(9-15)23(27)28/h5-10,13H,11-12H2,1-4H3