4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H12F3N3O2S2 — CID 10622186

IUPAC4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2csc3ccccc23)cc1
InChIInChI=1S/C18H12F3N3O2S2/c19-18(20,21)17-9-15(14-10-27-16-4-2-1-3-13(14)16)24(23-17)11-5-7-12(8-6-11)28(22,25)26/h1-10H,(H2,22,25,26)
InChIKeyKHTBPJNKFSTZEM-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.42
Rot. Bonds3

About 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10622186) has the molecular formula C18H12F3N3O2S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10622186
Molecular FormulaC18H12F3N3O2S2
Molecular Weight423.44 g/mol
Exact Mass423.03
IUPAC Name4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2csc3ccccc23)cc1
InChIInChI=1S/C18H12F3N3O2S2/c19-18(20,21)17-9-15(14-10-27-16-4-2-1-3-13(14)16)24(23-17)11-5-7-12(8-6-11)28(22,25)26/h1-10H,(H2,22,25,26)
InChIKeyKHTBPJNKFSTZEM-UHFFFAOYSA-N
XLogP4.42
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-Trifluoromethyl-4H-thiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 15345559
Desmethyl Celecoxib
CID 6426663
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-[5-(4-Chloro-phenyl)-3-(5-chloro-thiophen-2-yl)-pyrazol-1-yl]-benzenesulfonamide
CID 9933456
4-(3-Trifluoromethyl-5H-isothiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 10024599
4-[5-(4-Methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10273159
1-(4-(methylsulfonyl)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 10362365
4-[5-(3-Methyl-4-methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10598578
4-(5-Thiochroman-6-yl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 10646723
4-(7-Methyl-3-trifluoromethyl-5H-isothiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 15345565
4-(7-Fluoro-3-trifluoromethyl-5H-isothiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 44327823
5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 59632565

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10622186) is 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2csc3ccccc23)cc1.
What is the InChIKey of 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is KHTBPJNKFSTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S2/c19-18(20,21)17-9-15(14-10-27-16-4-2-1-3-13(14)16)24(23-17)11-5-7-12(8-6-11)28(22,25)26/h1-10H,(H2,22,25,26).
What are the key properties of 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 423.44 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10622186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).