[3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate Openeye Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C24H21N3O3S2 MolecularWeight: 463.57184

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C4=CC=CC=C4)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C4=CC=CC=C4)SC

InChI

InChI=1S/C24H21N3O3S2/c1-17-11-13-21(14-12-17)32(28,29)30-20-10-6-9-19(15-20)25-23-16-22(26-24(27-23)31-2)18-7-4-3-5-8-18/h3-16H,1-2H3,(H,25,26,27)