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

Systemtic Name: [4-[[(4-methyl-3-nitro-phenyl)carbonyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [4-[[isobutyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [4-[[[(4-methyl-3-nitrophenyl)-oxomethyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [4-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [4-[[isobutyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] ester Formula: C25H25FN2O6S MolecularWeight: 500.539203

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F)CC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F)CC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C25H25FN2O6S/c1-17(2)15-27(25(29)20-7-4-18(3)24(14-20)28(30)31)16-19-5-10-22(11-6-19)34-35(32,33)23-12-8-21(26)9-13-23/h4-14,17H,15-16H2,1-3H3