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

C21H17ClF2N6O3S2 — CID 57494823

IUPAC5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)C1
InChIInChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(23)2-3-18(14)33-19-8-16(24)20(7-15(19)22)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
InChIKeyQWVBLHXQRBYQIR-UHFFFAOYSA-N
MW538.99 g/mol
LogP4.41
Rot. Bonds7

About 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

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 (PubChem CID 57494823) has the molecular formula C21H17ClF2N6O3S2 and a molecular weight of 538.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID57494823
Molecular FormulaC21H17ClF2N6O3S2
Molecular Weight538.99 g/mol
Exact Mass538.05
IUPAC Name5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)C1
InChIInChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(23)2-3-18(14)33-19-8-16(24)20(7-15(19)22)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
InChIKeyQWVBLHXQRBYQIR-UHFFFAOYSA-N
XLogP4.41
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.99
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71716311
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-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716293
4-(4-chloro-2-pyridin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141441697
3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid
CID 90460813
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid
CID 142731516
[2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid
CID 66905569
2-[3-[2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propylamino]acetamide
CID 123250626
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-(4-chloro-2-imidazo[1,5-a]pyrazin-3-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)C1.
What is the InChIKey of 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?
The InChIKey is QWVBLHXQRBYQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(23)2-3-18(14)33-19-8-16(24)20(7-15(19)22)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28).
What are the key properties of 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?
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 has a molecular weight of 538.99 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57494823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).