5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C20H14Cl2FN5O3S — CID 46841501

IUPAC5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C20H14Cl2FN5O3S/c1-28-16(4-7-26-28)13-8-12(21)2-3-17(13)31-18-10-15(23)19(9-14(18)22)32(29,30)27-20-5-6-24-11-25-20/h2-11H,1H3,(H,24,25,27)
InChIKeyJUCACKLNHTWUCA-UHFFFAOYSA-N
MW494.34 g/mol
LogP4.92
Rot. Bonds6

About 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 46841501) has the molecular formula C20H14Cl2FN5O3S and a molecular weight of 494.34 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID46841501
Molecular FormulaC20H14Cl2FN5O3S
Molecular Weight494.34 g/mol
Exact Mass493.02
IUPAC Name5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C20H14Cl2FN5O3S/c1-28-16(4-7-26-28)13-8-12(21)2-3-17(13)31-18-10-15(23)19(9-14(18)22)32(29,30)27-20-5-6-24-11-25-20/h2-11H,1H3,(H,24,25,27)
InChIKeyJUCACKLNHTWUCA-UHFFFAOYSA-N
XLogP4.92
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717502
3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 71720484
3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyridazin-3-ylbenzenesulfonamide
CID 71719863
5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 57494823
2,5-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711783
4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711937
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716313
5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134585551
4-(4-chloro-2-pyridin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141441697
4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 149163682

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 46841501) is 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is JUCACKLNHTWUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN5O3S/c1-28-16(4-7-26-28)13-8-12(21)2-3-17(13)31-18-10-15(23)19(9-14(18)22)32(29,30)27-20-5-6-24-11-25-20/h2-11H,1H3,(H,24,25,27).
What are the key properties of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 494.34 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 46841501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).