2-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[3-[[4-[(3-methoxyphenyl)thio]-2-pyrimidinyl]amino]phenyl]ethyl ester IUPAC Name: 2-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[3-[[4-[(3-methoxyphenyl)thio]pyrimidin-2-yl]amino]phenyl]ethyl ester Formula: C26H25N3O4S2 MolecularWeight: 507.6244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC(=CC=C2)NC3=NC=CC(=N3)SC4=CC=CC(=C4)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC(=CC=C2)NC3=NC=CC(=N3)SC4=CC=CC(=C4)OC

InChI

InChI=1S/C26H25N3O4S2/c1-19-9-11-24(12-10-19)35(30,31)33-16-14-20-5-3-6-21(17-20)28-26-27-15-13-25(29-26)34-23-8-4-7-22(18-23)32-2/h3-13,15,17-18H,14,16H2,1-2H3,(H,27,28,29)