3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide

C13H13FN4O2S — CID 104693958

IUPAC3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1nccc1CCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H13FN4O2S/c1-18-11(4-6-16-18)5-7-17-21(19,20)12-2-3-13(14)10(8-12)9-15/h2-4,6,8,17H,5,7H2,1H3
InChIKeyQYKXMCDVRIVLNW-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.95
Rot. Bonds5

About 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide

3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 104693958) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
PubChem CID104693958
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1nccc1CCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H13FN4O2S/c1-18-11(4-6-16-18)5-7-17-21(19,20)12-2-3-13(14)10(8-12)9-15/h2-4,6,8,17H,5,7H2,1H3
InChIKeyQYKXMCDVRIVLNW-UHFFFAOYSA-N
XLogP0.95
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-cyano-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693945
3-cyano-4-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 63288706
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 63239719
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693966
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide (CID 104693958) is 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide is Cn1nccc1CCNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is QYKXMCDVRIVLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-18-11(4-6-16-18)5-7-17-21(19,20)12-2-3-13(14)10(8-12)9-15/h2-4,6,8,17H,5,7H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 308.34 g/mol, XLogP of 0.95, 5 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-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 104693958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).