4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide

C20H13F4N3O2S2 — CID 2811555

IUPAC4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H13F4N3O2S2/c21-13-3-9-16(10-4-13)31(28,29)26-14-5-7-15(8-6-14)27-17(18-2-1-11-30-18)12-19(25-27)20(22,23)24/h1-12,26H
InChIKeyJLOGRSGTULPSBZ-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.56
Rot. Bonds5

About 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide

4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 2811555) has the molecular formula C20H13F4N3O2S2 and a molecular weight of 467.47 g/mol. Its IUPAC name is 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
PubChem CID2811555
Molecular FormulaC20H13F4N3O2S2
Molecular Weight467.47 g/mol
Exact Mass467.04
IUPAC Name4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H13F4N3O2S2/c21-13-3-9-16(10-4-13)31(28,29)26-14-5-7-15(8-6-14)27-17(18-2-1-11-30-18)12-19(25-27)20(22,23)24/h1-12,26H
InChIKeyJLOGRSGTULPSBZ-UHFFFAOYSA-N
XLogP5.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]benzenesulfonamide
CID 2742752
N-[1-(4-Fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2742759
4-(5-Benzo[b]thiophen-3-yl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 10622186
4-[5-(5-Chloro-thiophen-2-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10716372
4-[5-(5-Bromo-thiophen-2-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10742263
5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 59632565
4-[5-(5-Methylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315630
4-(5-Thiophen-2-yl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 2799866
[3-[[5-[1,5-Bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid
CID 52940002
N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide
CID 9583119
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-sulfamoylphenyl)thiophene-2-sulfonamide
CID 57750936
3-fluoro-N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 2742764

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide (CID 2811555) is 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is JLOGRSGTULPSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O2S2/c21-13-3-9-16(10-4-13)31(28,29)26-14-5-7-15(8-6-14)27-17(18-2-1-11-30-18)12-19(25-27)20(22,23)24/h1-12,26H.
What are the key properties of 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 467.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 2811555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).