[3-[[(3-nitrophenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[(3-nitrophenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[isopropyl-(3-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(3-nitrophenyl)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(3-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[isopropyl-(3-nitrobenzoyl)amino]methyl]phenyl] ester Formula: C23H21FN2O6S MolecularWeight: 472.486043

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H21FN2O6S/c1-16(2)25(23(27)18-6-4-7-20(14-18)26(28)29)15-17-5-3-8-21(13-17)32-33(30,31)22-11-9-19(24)10-12-22/h3-14,16H,15H2,1-2H3