5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C19H16ClF4N5O3S — CID 53329511

IUPAC5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OCC(F)(F)F)cc1F
InChIInChI=1S/C19H16ClF4N5O3S/c1-25-33(30,31)16-7-14(15(6-13(16)21)32-9-19(22,23)24)29-18-8-17(26-10-27-18)28-12-4-2-11(20)3-5-12/h2-8,10,25H,9H2,1H3,(H2,26,27,28,29)
InChIKeyRWJFPERCTWXRAH-UHFFFAOYSA-N
MW505.88 g/mol
LogP4.61
Rot. Bonds8

About 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 53329511) has the molecular formula C19H16ClF4N5O3S and a molecular weight of 505.88 g/mol. Its IUPAC name is 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID53329511
Molecular FormulaC19H16ClF4N5O3S
Molecular Weight505.88 g/mol
Exact Mass505.06
IUPAC Name5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OCC(F)(F)F)cc1F
InChIInChI=1S/C19H16ClF4N5O3S/c1-25-33(30,31)16-7-14(15(6-13(16)21)32-9-19(22,23)24)29-18-8-17(26-10-27-18)28-12-4-2-11(20)3-5-12/h2-8,10,25H,9H2,1H3,(H2,26,27,28,29)
InChIKeyRWJFPERCTWXRAH-UHFFFAOYSA-N
XLogP4.61
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.88
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide
CID 53329149
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 53329329
3-[[6-[(5-chloropyridin-2-yl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 68304251
3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-N-methylbenzenesulfonamide
CID 68304991
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-hydroxy-N-methylbenzenesulfonamide
CID 68305001
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-methoxy-N-methylbenzenesulfonamide
CID 68305003
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 68305005
3-[[6-[(5-chloropyridin-2-yl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 68305115
3-[[6-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 137658085
2-Chloro-5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605407
2-Chloro-5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648938
5-[[4-[(6-Amino-5-methoxy-2-pyridinyl)amino]-5-fluoropyrimidin-2-yl]amino]-2-chlorobenzenesulfonamide
CID 25185876

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 53329511) is 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OCC(F)(F)F)cc1F.
What is the InChIKey of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is RWJFPERCTWXRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N5O3S/c1-25-33(30,31)16-7-14(15(6-13(16)21)32-9-19(22,23)24)29-18-8-17(26-10-27-18)28-12-4-2-11(20)3-5-12/h2-8,10,25H,9H2,1H3,(H2,26,27,28,29).
What are the key properties of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 505.88 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 53329511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).