4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H17ClF2N6O3S2 — CID 46841499

IUPAC4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIInChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
InChIKeyQESPTBXFDDSHIF-UHFFFAOYSA-N
MW538.99 g/mol
LogP4.41
Rot. Bonds7

About 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841499) has the molecular formula C21H17ClF2N6O3S2 and a molecular weight of 538.99 g/mol. Its IUPAC name is 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46841499
Molecular FormulaC21H17ClF2N6O3S2
Molecular Weight538.99 g/mol
Exact Mass538.05
IUPAC Name4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIInChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
InChIKeyQESPTBXFDDSHIF-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841499) is 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1.
What is the InChIKey of 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is QESPTBXFDDSHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)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 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-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 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).