[3-[(2-cyanoethylamino)carbamoyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[(2-cyanoethylamino)carbamoyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [3-[(2-cyanoethylamino)carbamoyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[(2-cyanoethylhydrazo)-oxomethyl]phenyl] ester IUPAC Name: [3-[(2-cyanoethylamino)carbamoyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[(2-cyanoethylamino)carbamoyl]phenyl] ester Formula: C17H17N3O4S MolecularWeight: 359.39958

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C(=O)NNCCC#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C(=O)NNCCC#N

InChI

InChI=1S/C17H17N3O4S/c1-13-6-8-16(9-7-13)25(22,23)24-15-5-2-4-14(12-15)17(21)20-19-11-3-10-18/h2,4-9,12,19H,3,11H2,1H3,(H,20,21)