2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide

C27H20F3N5O2S2 — CID 154954616

IUPAC2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1
InChIInChI=1S/C27H20F3N5O2S2/c1-15-11-12-18(28)25(21(15)29)39(36,37)35-19-10-6-9-17(22(19)30)23-24(20-13-14-32-27(31-2)33-20)38-26(34-23)16-7-4-3-5-8-16/h3-14,35H,1-2H3,(H,31,32,33)
InChIKeyCFWUGDYZPFIMKK-UHFFFAOYSA-N
MW567.62 g/mol
LogP6.50
Rot. Bonds7

About 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide

2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 154954616) has the molecular formula C27H20F3N5O2S2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
PubChem CID154954616
Molecular FormulaC27H20F3N5O2S2
Molecular Weight567.62 g/mol
Exact Mass567.10
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1
InChIInChI=1S/C27H20F3N5O2S2/c1-15-11-12-18(28)25(21(15)29)39(36,37)35-19-10-6-9-17(22(19)30)23-24(20-13-14-32-27(31-2)33-20)38-26(34-23)16-7-4-3-5-8-16/h3-14,35H,1-2H3,(H,31,32,33)
InChIKeyCFWUGDYZPFIMKK-UHFFFAOYSA-N
XLogP6.50
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (CID 154954616) is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide is CNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?
The InChIKey is CFWUGDYZPFIMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2S2/c1-15-11-12-18(28)25(21(15)29)39(36,37)35-19-10-6-9-17(22(19)30)23-24(20-13-14-32-27(31-2)33-20)38-26(34-23)16-7-4-3-5-8-16/h3-14,35H,1-2H3,(H,31,32,33).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 567.62 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 154954616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).