[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [4-(3-pyridylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [4-[oxo-(3-pyridinylmethylamino)methyl]phenyl] ester IUPAC Name: [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [4-(3-pyridylmethylcarbamoyl)phenyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCC3=CN=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCC3=CN=CC=C3

InChI

InChI=1S/C21H20N2O4S/c1-15-5-6-16(2)20(12-15)28(25,26)27-19-9-7-18(8-10-19)21(24)23-14-17-4-3-11-22-13-17/h3-13H,14H2,1-2H3,(H,23,24)