3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

C19H13F2N5O3S — CID 122309872

IUPAC3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H13F2N5O3S/c20-16-7-6-15(10-17(16)21)30(27,28)25-13-2-4-14(5-3-13)29-19-11-18(22-12-23-19)26-9-1-8-24-26/h1-12,25H
InChIKeyVNTGOZMPVWPOGP-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.53
Rot. Bonds6

About 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (PubChem CID 122309872) has the molecular formula C19H13F2N5O3S and a molecular weight of 429.41 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
PubChem CID122309872
Molecular FormulaC19H13F2N5O3S
Molecular Weight429.41 g/mol
Exact Mass429.07
IUPAC Name3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H13F2N5O3S/c20-16-7-6-15(10-17(16)21)30(27,28)25-13-2-4-14(5-3-13)29-19-11-18(22-12-23-19)26-9-1-8-24-26/h1-12,25H
InChIKeyVNTGOZMPVWPOGP-UHFFFAOYSA-N
XLogP3.53
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309687
3,4-difluoro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309116
3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309917
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122311802
4-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312331
3-fluoro-N-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122304744
1-(3-chlorophenyl)-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
CID 122309912
N-[5-[[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 122309910
3,5-difluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310247
3-chloro-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122311973
1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide
CID 121135011

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (CID 122309872) is 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is VNTGOZMPVWPOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O3S/c20-16-7-6-15(10-17(16)21)30(27,28)25-13-2-4-14(5-3-13)29-19-11-18(22-12-23-19)26-9-1-8-24-26/h1-12,25H.
What are the key properties of 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 429.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122309872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).