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

C17H14F3N3O2S2 — CID 10273159

IUPAC4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S2/c1-26-13-6-2-11(3-7-13)15-10-16(17(18,19)20)22-23(15)12-4-8-14(9-5-12)27(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKeyQONAWCBVRKXWKM-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.93
Rot. Bonds4

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

4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10273159) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10273159
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S2/c1-26-13-6-2-11(3-7-13)15-10-16(17(18,19)20)22-23(15)12-4-8-14(9-5-12)27(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKeyQONAWCBVRKXWKM-UHFFFAOYSA-N
XLogP3.93
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Celecoxib
CID 2662
4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 9865808
Mavacoxib
CID 9843089
5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
2,5-Dimethylcelecoxib
CID 11545682
4-(3-Trifluoromethyl-4H-thiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 15345559
SC-558
CID 1396
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
4-Desmethyl-2-methyl Celecoxib
CID 10156660
Desmethyl Celecoxib
CID 6426663
4-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9800211
4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10273159) is 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is QONAWCBVRKXWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-26-13-6-2-11(3-7-13)15-10-16(17(18,19)20)22-23(15)12-4-8-14(9-5-12)27(21,24)25/h2-10H,1H3,(H2,21,24,25).
What are the key properties of 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 413.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10273159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).