[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[[3-[2-(2-pyridyl)ethynyl]phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[oxo-[3-[2-(2-pyridinyl)ethynyl]anilino]methyl]phenyl] ester IUPAC Name: [4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[[3-[2-(2-pyridyl)ethynyl]phenyl]carbamoyl]phenyl] ester Formula: C26H17N3O6S MolecularWeight: 499.49468

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C#CC2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=NC(=C1)C#CC2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H17N3O6S/c30-26(28-22-7-3-5-19(17-22)10-13-21-6-1-2-16-27-21)20-11-14-24(15-12-20)35-36(33,34)25-9-4-8-23(18-25)29(31)32/h1-9,11-12,14-18H,(H,28,30)