3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide

C11H8F5N3O2S — CID 22415506

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(F)(F)C(F)(F)F)c1-n1cccn1
InChIInChI=1S/C11H8F5N3O2S/c12-10(13,11(14,15)16)7-3-1-4-8(22(17,20)21)9(7)19-6-2-5-18-19/h1-6H,(H2,17,20,21)
InChIKeyJDTURWVHAJLGSZ-UHFFFAOYSA-N
MW341.26 g/mol
LogP2.17
Rot. Bonds3

About 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide

3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide (PubChem CID 22415506) has the molecular formula C11H8F5N3O2S and a molecular weight of 341.26 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide
PubChem CID22415506
Molecular FormulaC11H8F5N3O2S
Molecular Weight341.26 g/mol
Exact Mass341.03
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(F)(F)C(F)(F)F)c1-n1cccn1
InChIInChI=1S/C11H8F5N3O2S/c12-10(13,11(14,15)16)7-3-1-4-8(22(17,20)21)9(7)19-6-2-5-18-19/h1-6H,(H2,17,20,21)
InChIKeyJDTURWVHAJLGSZ-UHFFFAOYSA-N
XLogP2.17
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-pyrazol-1-yl-3-(trifluoromethyl)-5-(2,3,6-trifluorophenyl)benzenesulfonamide
CID 22415540
2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 22420279
2-pyrazol-1-ylbenzenesulfonamide
CID 13489815
2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 22415459
2-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 175751887
2-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 140584359
3-(3-fluoro-4-methoxyphenyl)-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide
CID 91055569
1-[2,3,4-tri(pyrazol-1-yl)phenyl]pyrazole
CID 101467101
6-chloro-1-[5-(fluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazol-1-ylindole-3-sulfonamide
CID 177249830
2-(2-phenylpropan-2-yl)benzenesulfonamide
CID 23126425
2-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67327886
1,2,3-tris(1,1,2,2,2-pentafluoroethyl)benzene
CID 123209727

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide (CID 22415506) is 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide is NS(=O)(=O)c1cccc(C(F)(F)C(F)(F)F)c1-n1cccn1.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is JDTURWVHAJLGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3O2S/c12-10(13,11(14,15)16)7-3-1-4-8(22(17,20)21)9(7)19-6-2-5-18-19/h1-6H,(H2,17,20,21).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide?
3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 341.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 22415506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).