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

C17H14F3N3O2S2 — CID 19355382

IUPAC4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2S2/c1-26-12-6-2-10(3-7-12)14-15(22-23-16(14)17(18,19)20)11-4-8-13(9-5-11)27(21,24)25/h2-9H,1H3,(H,22,23)(H2,21,24,25)
InChIKeyJQYACNPHXGFWQZ-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.13
Rot. Bonds4

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

4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355382) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
PubChem CID19355382
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2S2/c1-26-12-6-2-10(3-7-12)14-15(22-23-16(14)17(18,19)20)11-4-8-13(9-5-11)27(21,24)25/h2-9H,1H3,(H,22,23)(H2,21,24,25)
InChIKeyJQYACNPHXGFWQZ-UHFFFAOYSA-N
XLogP4.13
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-pentyl-N-[2-(3-phenyl-5-thiophen-2-yl-1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 11294571
N-[2-(3,5-diphenyl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
CID 56659731
N-[2-(5-benzyl-3-phenyl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
CID 56680214
1-((4-fluorophenyl)sulfonyl)-3,5-dimethyl-4-(p-tolylthio)-1H-pyrazole
CID 1536491
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-methylsulfanylpyrazole
CID 2808054
3-(4-Fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole
CID 2808277
3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole
CID 70753911
4-[5-(2'-Methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl] benzenesulfonamide
CID 23209725
4-(4-Fluorophenyl)sulfonyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 162412603
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1H-pyrazole
CID 15380227
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrazole
CID 16080432

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (CID 19355382) is 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is CSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is JQYACNPHXGFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-26-12-6-2-10(3-7-12)14-15(22-23-16(14)17(18,19)20)11-4-8-13(9-5-11)27(21,24)25/h2-9H,1H3,(H,22,23)(H2,21,24,25).
What are the key properties of 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 413.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).