[3-[[(4-methyl-3-nitro-phenyl)carbonyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[(4-methyl-3-nitro-phenyl)carbonyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[isobutyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(4-methyl-3-nitrophenyl)-oxomethyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[isobutyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] ester Formula: C21H26N2O6S MolecularWeight: 434.50594

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O6S/c1-5-30(27,28)29-19-8-6-7-17(11-19)14-22(13-15(2)3)21(24)18-10-9-16(4)20(12-18)23(25)26/h6-12,15H,5,13-14H2,1-4H3