[4-[[(3,5-dinitrophenyl)carbonyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [4-[[(3,5-dinitrophenyl)carbonyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [4-[[(3,5-dinitrobenzoyl)-isobutyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [4-[[[(3,5-dinitrophenyl)-oxomethyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [4-[[(3,5-dinitrobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [4-[[(3,5-dinitrobenzoyl)-isobutyl-amino]methyl]phenyl] ester Formula: C20H23N3O8S MolecularWeight: 465.47692

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=CC=C(C=C1)CN(CC(C)C)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCS(=O)(=O)OC1=CC=C(C=C1)CN(CC(C)C)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O8S/c1-4-32(29,30)31-19-7-5-15(6-8-19)13-21(12-14(2)3)20(24)16-9-17(22(25)26)11-18(10-16)23(27)28/h5-11,14H,4,12-13H2,1-3H3