4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide

C11H12F3N5O2S — CID 100714855

IUPAC4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1cnn(-c2ncccn2)c1
InChIInChI=1S/C11H12F3N5O2S/c12-11(13,14)3-1-6-22(20,21)18-9-7-17-19(8-9)10-15-4-2-5-16-10/h2,4-5,7-8,18H,1,3,6H2
InChIKeyWRLZIXAURGFRMM-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.75
Rot. Bonds6

About 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide

4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide (PubChem CID 100714855) has the molecular formula C11H12F3N5O2S and a molecular weight of 335.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide
PubChem CID100714855
Molecular FormulaC11H12F3N5O2S
Molecular Weight335.31 g/mol
Exact Mass335.07
IUPAC Name4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1cnn(-c2ncccn2)c1
InChIInChI=1S/C11H12F3N5O2S/c12-11(13,14)3-1-6-22(20,21)18-9-7-17-19(8-9)10-15-4-2-5-16-10/h2,4-5,7-8,18H,1,3,6H2
InChIKeyWRLZIXAURGFRMM-UHFFFAOYSA-N
XLogP1.75
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide (CID 100714855) is 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)Nc1cnn(-c2ncccn2)c1.
What is the InChIKey of 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide?
The InChIKey is WRLZIXAURGFRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O2S/c12-11(13,14)3-1-6-22(20,21)18-9-7-17-19(8-9)10-15-4-2-5-16-10/h2,4-5,7-8,18H,1,3,6H2.
What are the key properties of 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide has a molecular weight of 335.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide is sourced from PubChem (CID 100714855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).