4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide

C21H14ClF3N4O3S — CID 71716915

IUPAC4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)cc2F)cc1F
InChIInChI=1S/C21H14ClF3N4O3S/c1-29-18(6-7-27-29)15-8-12(22)2-4-19(15)32-20-5-3-14(10-16(20)24)33(30,31)28-21-17(25)9-13(23)11-26-21/h2-11H,1H3,(H,26,28)
InChIKeyQMSZMSAPROOENE-UHFFFAOYSA-N
MW494.88 g/mol
LogP5.15
Rot. Bonds6

About 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide (PubChem CID 71716915) has the molecular formula C21H14ClF3N4O3S and a molecular weight of 494.88 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide
PubChem CID71716915
Molecular FormulaC21H14ClF3N4O3S
Molecular Weight494.88 g/mol
Exact Mass494.04
IUPAC Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)cc2F)cc1F
InChIInChI=1S/C21H14ClF3N4O3S/c1-29-18(6-7-27-29)15-8-12(22)2-4-19(15)32-20-5-3-14(10-16(20)24)33(30,31)28-21-17(25)9-13(23)11-26-21/h2-11H,1H3,(H,26,28)
InChIKeyQMSZMSAPROOENE-UHFFFAOYSA-N
XLogP5.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.88
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide (CID 71716915) is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)cc2F)cc1F.
What is the InChIKey of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide?
The InChIKey is QMSZMSAPROOENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3S/c1-29-18(6-7-27-29)15-8-12(22)2-4-19(15)32-20-5-3-14(10-16(20)24)33(30,31)28-21-17(25)9-13(23)11-26-21/h2-11H,1H3,(H,26,28).
What are the key properties of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide?
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide has a molecular weight of 494.88 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(3,5-difluoro-2-pyridinyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 71716915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).