3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide

C13H9ClFN5O2S — CID 121135051

IUPAC3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-n2cccn2)ncn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFN5O2S/c14-10-6-9(2-3-11(10)15)23(21,22)19-12-7-13(17-8-16-12)20-5-1-4-18-20/h1-8H,(H,16,17,19)
InChIKeyVFKGZTUOZJPDBK-UHFFFAOYSA-N
MW353.77 g/mol
LogP2.26
Rot. Bonds4

About 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide

3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide (PubChem CID 121135051) has the molecular formula C13H9ClFN5O2S and a molecular weight of 353.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide
PubChem CID121135051
Molecular FormulaC13H9ClFN5O2S
Molecular Weight353.77 g/mol
Exact Mass353.01
IUPAC Name3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-n2cccn2)ncn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFN5O2S/c14-10-6-9(2-3-11(10)15)23(21,22)19-12-7-13(17-8-16-12)20-5-1-4-18-20/h1-8H,(H,16,17,19)
InChIKeyVFKGZTUOZJPDBK-UHFFFAOYSA-N
XLogP2.26
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide (CID 121135051) is 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide is O=S(=O)(Nc1cc(-n2cccn2)ncn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide?
The InChIKey is VFKGZTUOZJPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5O2S/c14-10-6-9(2-3-11(10)15)23(21,22)19-12-7-13(17-8-16-12)20-5-1-4-18-20/h1-8H,(H,16,17,19).
What are the key properties of 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide?
3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide has a molecular weight of 353.77 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 121135051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).