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

C17H15F3N4O2S — CID 10135355

IUPAC4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15F3N4O2S/c1-22-12-4-2-11(3-5-12)15-10-16(17(18,19)20)23-24(15)13-6-8-14(9-7-13)27(21,25)26/h2-10,22H,1H3,(H2,21,25,26)
InChIKeyGEHUNGKNSFDUNT-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.25
Rot. Bonds4

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

4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10135355) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10135355
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15F3N4O2S/c1-22-12-4-2-11(3-5-12)15-10-16(17(18,19)20)23-24(15)13-6-8-14(9-7-13)27(21,25)26/h2-10,22H,1H3,(H2,21,25,26)
InChIKeyGEHUNGKNSFDUNT-UHFFFAOYSA-N
XLogP3.25
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
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
SC-558
CID 1396
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 52951990
4-Desmethyl-2-methyl Celecoxib
CID 10156660
4-{5-Phenyl-3-[3-(3-phenyl-ureido)-propyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951863
4-{3-[3-(3-Cycloheptyl-ureido)-propyl]-5-phenyl-pyrazol-1-yl}-benzenesulfonamide
CID 52951865
Desmethyl Celecoxib
CID 6426663

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10135355) is 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is GEHUNGKNSFDUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-22-12-4-2-11(3-5-12)15-10-16(17(18,19)20)23-24(15)13-6-8-14(9-7-13)27(21,25)26/h2-10,22H,1H3,(H2,21,25,26).
What are the key properties of 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10135355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).