[4-[(4-cyanophenyl)carbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate

Systemtic Name: [4-[(4-cyanophenyl)carbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate Openeye Name: [4-[(4-cyanophenyl)carbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate CAS Name: 2-methyl-5-nitrobenzenesulfonic acid [4-[(4-cyanoanilino)-oxomethyl]phenyl] ester IUPAC Name: [4-[(4-cyanophenyl)carbamoyl]phenyl] 2-methyl-5-nitrobenzenesulfonate Traditional Name: 2-methyl-5-nitro-benzenesulfonic acid [4-[(4-cyanophenyl)carbamoyl]phenyl] ester Formula: C21H15N3O6S MolecularWeight: 437.4253

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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)NC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H15N3O6S/c1-14-2-9-18(24(26)27)12-20(14)31(28,29)30-19-10-5-16(6-11-19)21(25)23-17-7-3-15(13-22)4-8-17/h2-12H,1H3,(H,23,25)