[4-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[2-[(2-cyanophenyl)methylthio]ethylamino]-oxomethyl]phenyl] ester IUPAC Name: [4-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[2-[(2-cyanobenzyl)thio]ethylcarbamoyl]phenyl] ester Formula: C23H19N3O6S2 MolecularWeight: 497.54346

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CSCCNC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])C#N

Isomeric SMILES

C1=CC=C(C(=C1)CSCCNC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])C#N

InChI

InChI=1S/C23H19N3O6S2/c24-15-18-4-1-2-5-19(18)16-33-13-12-25-23(27)17-8-10-21(11-9-17)32-34(30,31)22-7-3-6-20(14-22)26(28)29/h1-11,14H,12-13,16H2,(H,25,27)