4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide

C22H14F5N3O2S — CID 118855486

IUPAC4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H14F5N3O2S/c23-18-10-3-14(11-19(18)24)20-12-21(13-1-4-15(5-2-13)22(25,26)27)30(29-20)16-6-8-17(9-7-16)33(28,31)32/h1-12H,(H2,28,31,32)
InChIKeyAFLVHBXJONKKLN-UHFFFAOYSA-N
MW479.43 g/mol
LogP5.15
Rot. Bonds4

About 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide

4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 118855486) has the molecular formula C22H14F5N3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID118855486
Molecular FormulaC22H14F5N3O2S
Molecular Weight479.43 g/mol
Exact Mass479.07
IUPAC Name4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H14F5N3O2S/c23-18-10-3-14(11-19(18)24)20-12-21(13-1-4-15(5-2-13)22(25,26)27)30(29-20)16-6-8-17(9-7-16)33(28,31)32/h1-12H,(H2,28,31,32)
InChIKeyAFLVHBXJONKKLN-UHFFFAOYSA-N
XLogP5.15
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184892
4-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9800211

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide (CID 118855486) is 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is AFLVHBXJONKKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N3O2S/c23-18-10-3-14(11-19(18)24)20-12-21(13-1-4-15(5-2-13)22(25,26)27)30(29-20)16-6-8-17(9-7-16)33(28,31)32/h1-12H,(H2,28,31,32).
What are the key properties of 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 479.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118855486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).