[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate

Systemtic Name: [4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate Openeye Name: [4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate CAS Name: 2-methyl-5-nitrobenzenesulfonic acid [4-[[2-(4-fluorophenyl)ethylamino]-oxomethyl]phenyl] ester IUPAC Name: [4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl] 2-methyl-5-nitrobenzenesulfonate Traditional Name: 2-methyl-5-nitro-benzenesulfonic acid [4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl] ester Formula: C22H19FN2O6S MolecularWeight: 458.459463

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCCC3=CC=C(C=C3)F

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCCC3=CC=C(C=C3)F

InChI

InChI=1S/C22H19FN2O6S/c1-15-2-9-19(25(27)28)14-21(15)32(29,30)31-20-10-5-17(6-11-20)22(26)24-13-12-16-3-7-18(23)8-4-16/h2-11,14H,12-13H2,1H3,(H,24,26)