[3-[[butan-2-yl-(3,5-dinitrophenyl)carbonyl-amino]methyl]phenyl] ethanesulfonate

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O8S/c1-4-14(3)21(13-15-7-6-8-19(9-15)31-32(29,30)5-2)20(24)16-10-17(22(25)26)12-18(11-16)23(27)28/h6-12,14H,4-5,13H2,1-3H3