3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C12H11FN4O2S — CID 63239529

IUPAC3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2ccc(F)c(C#N)c2)cn1
InChIInChI=1S/C12H11FN4O2S/c1-17-8-9(6-15-17)7-16-20(18,19)11-2-3-12(13)10(4-11)5-14/h2-4,6,8,16H,7H2,1H3
InChIKeyWCOOZQWDXCJBLP-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.91
Rot. Bonds4

About 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 63239529) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID63239529
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2ccc(F)c(C#N)c2)cn1
InChIInChI=1S/C12H11FN4O2S/c1-17-8-9(6-15-17)7-16-20(18,19)11-2-3-12(13)10(4-11)5-14/h2-4,6,8,16H,7H2,1H3
InChIKeyWCOOZQWDXCJBLP-UHFFFAOYSA-N
XLogP0.91
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 63239529) is 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cn1cc(CNS(=O)(=O)c2ccc(F)c(C#N)c2)cn1.
What is the InChIKey of 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is WCOOZQWDXCJBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-17-8-9(6-15-17)7-16-20(18,19)11-2-3-12(13)10(4-11)5-14/h2-4,6,8,16H,7H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 294.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63239529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).