[3-[[furan-2-ylmethyl-(4-methyl-3-nitro-phenyl)carbonyl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

Systemtic Name: [3-[[furan-2-ylmethyl-(4-methyl-3-nitro-phenyl)carbonyl-amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [3-[[2-furylmethyl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[2-furanylmethyl-[(4-methyl-3-nitrophenyl)-oxomethyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[furan-2-ylmethyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [3-[[2-furfuryl-(4-methyl-3-nitro-benzoyl)amino]methyl]phenyl] ester Formula: C27H21F3N2O7S MolecularWeight: 574.52505

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)CC4=CC=CO4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)CC4=CC=CO4)[N+](=O)[O-]

InChI

InChI=1S/C27H21F3N2O7S/c1-18-10-11-20(14-25(18)32(34)35)26(33)31(17-23-8-4-12-38-23)16-19-5-2-7-22(13-19)39-40(36,37)24-9-3-6-21(15-24)27(28,29)30/h2-15H,16-17H2,1H3