N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide

C14H15FN4O2S — CID 71861887

IUPACN-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide
SMILESCC(C)(C)n1cc(C#N)c(NS(=O)(=O)c2cccc(F)c2)n1
InChIInChI=1S/C14H15FN4O2S/c1-14(2,3)19-9-10(8-16)13(17-19)18-22(20,21)12-6-4-5-11(15)7-12/h4-7,9H,1-3H3,(H,17,18)
InChIKeyASIVIDBTVHMONX-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.45
Rot. Bonds3

About N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide

N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide (PubChem CID 71861887) has the molecular formula C14H15FN4O2S and a molecular weight of 322.37 g/mol. Its IUPAC name is N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide
PubChem CID71861887
Molecular FormulaC14H15FN4O2S
Molecular Weight322.37 g/mol
Exact Mass322.09
IUPAC NameN-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide
SMILESCC(C)(C)n1cc(C#N)c(NS(=O)(=O)c2cccc(F)c2)n1
InChIInChI=1S/C14H15FN4O2S/c1-14(2,3)19-9-10(8-16)13(17-19)18-22(20,21)12-6-4-5-11(15)7-12/h4-7,9H,1-3H3,(H,17,18)
InChIKeyASIVIDBTVHMONX-UHFFFAOYSA-N
XLogP2.45
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(1-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2808893
N-(4-cyano-1H-pyrazol-5-yl)-4-fluorobenzenesulfonamide
CID 4644306
2,5-difluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 17376057
3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide
CID 53588627
2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide
CID 71997611
N-[1-(3-cyanopropyl)pyrazol-3-yl]-3-fluoro-5-methylbenzenesulfonamide
CID 75376208
N-[1-(3-cyanopropyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide
CID 75381654
N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide
CID 84587593
4-methyl-N-(1-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 21790135
[5-Amino-1-(4-fluorophenyl)sulfonylpyrazol-4-yl]-pyrrolidin-1-ylmethanethione
CID 178270987
3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 47062356
2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
CID 53618798

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide (CID 71861887) is N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide is CC(C)(C)n1cc(C#N)c(NS(=O)(=O)c2cccc(F)c2)n1.
What is the InChIKey of N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide?
The InChIKey is ASIVIDBTVHMONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2S/c1-14(2,3)19-9-10(8-16)13(17-19)18-22(20,21)12-6-4-5-11(15)7-12/h4-7,9H,1-3H3,(H,17,18).
What are the key properties of N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide?
N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide has a molecular weight of 322.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-cyanopyrazol-3-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 71861887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).