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

C20H14ClF2N5O3S — CID 71717458

IUPAC5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C20H14ClF2N5O3S/c1-28-16(4-7-26-28)13-8-12(22)2-3-17(13)31-18-10-15(23)19(9-14(18)21)32(29,30)27-20-5-6-24-11-25-20/h2-11H,1H3,(H,24,25,27)
InChIKeyHPWDBVWPGOXDFD-UHFFFAOYSA-N
MW477.88 g/mol
LogP4.40
Rot. Bonds6

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

5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71717458) has the molecular formula C20H14ClF2N5O3S and a molecular weight of 477.88 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71717458
Molecular FormulaC20H14ClF2N5O3S
Molecular Weight477.88 g/mol
Exact Mass477.05
IUPAC Name5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C20H14ClF2N5O3S/c1-28-16(4-7-26-28)13-8-12(22)2-3-17(13)31-18-10-15(23)19(9-14(18)21)32(29,30)27-20-5-6-24-11-25-20/h2-11H,1H3,(H,24,25,27)
InChIKeyHPWDBVWPGOXDFD-UHFFFAOYSA-N
XLogP4.40
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide (CID 71717458) is 5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide is Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is HPWDBVWPGOXDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N5O3S/c1-28-16(4-7-26-28)13-8-12(22)2-3-17(13)31-18-10-15(23)19(9-14(18)21)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-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 477.88 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71717458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).