3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

C12H11FN4O2S — CID 63288202

IUPAC3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H11FN4O2S/c1-8-10(6-15-17-8)7-16-20(18,19)11-2-3-12(13)9(4-11)5-14/h2-4,6,16H,7H2,1H3,(H,15,17)
InChIKeyAVDSHQWURHCISF-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.21
Rot. Bonds4

About 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 63288202) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID63288202
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H11FN4O2S/c1-8-10(6-15-17-8)7-16-20(18,19)11-2-3-12(13)9(4-11)5-14/h2-4,6,16H,7H2,1H3,(H,15,17)
InChIKeyAVDSHQWURHCISF-UHFFFAOYSA-N
XLogP1.21
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (CID 63288202) is 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is Cc1[nH]ncc1CNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is AVDSHQWURHCISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-8-10(6-15-17-8)7-16-20(18,19)11-2-3-12(13)9(4-11)5-14/h2-4,6,16H,7H2,1H3,(H,15,17).
What are the key properties of 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 294.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63288202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).