[3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 2-chloranyl-5-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 2-chloranyl-5-piperidin-1-ylsulfonyl-benzoate Openeye Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 2-chloro-5-(1-piperidylsulfonyl)benzoate CAS Name: 2-chloro-5-(1-piperidinylsulfonyl)benzoic acid [3-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate Traditional Name: 2-chloro-5-piperidinosulfonyl-benzoic acid [3-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C29H27ClN4O4S2 MolecularWeight: 595.13208

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=CC(=N1)NC2=CC(=CC=C2)OC(=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCCCC4)Cl)C5=CC=CC=C5

Isomeric SMILES

CSC1=NC(=CC(=N1)NC2=CC(=CC=C2)OC(=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCCCC4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C29H27ClN4O4S2/c1-39-29-32-26(20-9-4-2-5-10-20)19-27(33-29)31-21-11-8-12-22(17-21)38-28(35)24-18-23(13-14-25(24)30)40(36,37)34-15-6-3-7-16-34/h2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,31,32,33)