4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide

C19H11ClF3N5O3S2 — CID 71719389

IUPAC4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
SMILESNc1nccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(Cl)s3)cc2F)n1
InChIInChI=1S/C19H11ClF3N5O3S2/c20-17-8-26-19(32-17)28-33(29,30)16-7-11(22)15(6-12(16)23)31-14-2-1-9(21)5-10(14)13-3-4-25-18(24)27-13/h1-8H,(H,26,28)(H2,24,25,27)
InChIKeyWZIIMOQTPCYUPZ-UHFFFAOYSA-N
MW513.91 g/mol
LogP4.85
Rot. Bonds6

About 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide

4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide (PubChem CID 71719389) has the molecular formula C19H11ClF3N5O3S2 and a molecular weight of 513.91 g/mol. Its IUPAC name is 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
PubChem CID71719389
Molecular FormulaC19H11ClF3N5O3S2
Molecular Weight513.91 g/mol
Exact Mass512.99
IUPAC Name4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
SMILESNc1nccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(Cl)s3)cc2F)n1
InChIInChI=1S/C19H11ClF3N5O3S2/c20-17-8-26-19(32-17)28-33(29,30)16-7-11(22)15(6-12(16)23)31-14-2-1-9(21)5-10(14)13-3-4-25-18(24)27-13/h1-8H,(H,26,28)(H2,24,25,27)
InChIKeyWZIIMOQTPCYUPZ-UHFFFAOYSA-N
XLogP4.85
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(2,3-difluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 145972872
4-[2-(6-aminopyridin-3-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
CID 46700763
3-fluoro-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59436623
4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
CID 71716243
4-[4-chloro-2-(1-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716800
N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide
CID 71717404
3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyridin-2-yl]phenoxy]benzenesulfonamide
CID 71717428
4-[2-(2-benzylpyrazol-3-yl)-4-chlorophenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718044
N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]benzenesulfonamide
CID 71718059
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 71718073
4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71718112
4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718614

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide (CID 71719389) is 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide is Nc1nccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(Cl)s3)cc2F)n1.
What is the InChIKey of 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The InChIKey is WZIIMOQTPCYUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O3S2/c20-17-8-26-19(32-17)28-33(29,30)16-7-11(22)15(6-12(16)23)31-14-2-1-9(21)5-10(14)13-3-4-25-18(24)27-13/h1-8H,(H,26,28)(H2,24,25,27).
What are the key properties of 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide has a molecular weight of 513.91 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminopyrimidin-4-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 71719389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).