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

C24H21F3N6O3S2 — CID 153147971

IUPAC2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCNc1nccc(-c2sc(N3CCOCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C24H21F3N6O3S2/c1-28-23-29-9-8-18(30-23)21-20(31-24(37-21)33-10-12-36-13-11-33)14-4-2-7-17(19(14)27)32-38(34,35)22-15(25)5-3-6-16(22)26/h2-9,32H,10-13H2,1H3,(H,28,29,30)
InChIKeyVZXKLZIEIOUSHQ-UHFFFAOYSA-N
MW562.60 g/mol
LogP4.36
Rot. Bonds7

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

2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 153147971) has the molecular formula C24H21F3N6O3S2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID153147971
Molecular FormulaC24H21F3N6O3S2
Molecular Weight562.60 g/mol
Exact Mass562.11
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCNc1nccc(-c2sc(N3CCOCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C24H21F3N6O3S2/c1-28-23-29-9-8-18(30-23)21-20(31-24(37-21)33-10-12-36-13-11-33)14-4-2-7-17(19(14)27)32-38(34,35)22-15(25)5-3-6-16(22)26/h2-9,32H,10-13H2,1H3,(H,28,29,30)
InChIKeyVZXKLZIEIOUSHQ-UHFFFAOYSA-N
XLogP4.36
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 153147971) is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CNc1nccc(-c2sc(N3CCOCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is VZXKLZIEIOUSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S2/c1-28-23-29-9-8-18(30-23)21-20(31-24(37-21)33-10-12-36-13-11-33)14-4-2-7-17(19(14)27)32-38(34,35)22-15(25)5-3-6-16(22)26/h2-9,32H,10-13H2,1H3,(H,28,29,30).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 562.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 153147971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).