4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C22H17F3N4O3S — CID 78324947

IUPAC4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H17F3N4O3S/c1-32-20-7-2-15(14-8-10-27-11-9-14)12-18(20)19-13-21(22(23,24)25)28-29(19)16-3-5-17(6-4-16)33(26,30)31/h2-13H,1H3,(H2,26,30,31)
InChIKeyPLFGDYKEZNLEPA-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.28
Rot. Bonds5

About 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 78324947) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID78324947
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H17F3N4O3S/c1-32-20-7-2-15(14-8-10-27-11-9-14)12-18(20)19-13-21(22(23,24)25)28-29(19)16-3-5-17(6-4-16)33(26,30)31/h2-13H,1H3,(H2,26,30,31)
InChIKeyPLFGDYKEZNLEPA-UHFFFAOYSA-N
XLogP4.28
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 78324947) is 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is PLFGDYKEZNLEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c1-32-20-7-2-15(14-8-10-27-11-9-14)12-18(20)19-13-21(22(23,24)25)28-29(19)16-3-5-17(6-4-16)33(26,30)31/h2-13H,1H3,(H2,26,30,31).
What are the key properties of 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 474.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxy-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 78324947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).