[6-azanyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-azanyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-amino-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-amino-2-[(2-chlorophenyl)methylthio]-4-pyrimidinyl] ester IUPAC Name: [6-amino-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-amino-2-[(2-chlorobenzyl)thio]pyrimidin-4-yl] ester Formula: C18H16ClN3O3S2 MolecularWeight: 421.92094

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)N)SCC3=CC=CC=C3Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)N)SCC3=CC=CC=C3Cl

InChI

InChI=1S/C18H16ClN3O3S2/c1-12-6-8-14(9-7-12)27(23,24)25-17-10-16(20)21-18(22-17)26-11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3,(H2,20,21,22)