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

C21H15F3N4O2S — CID 15908392

IUPAC4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)20-13-19(16-3-1-14(2-4-16)15-9-11-26-12-10-15)28(27-20)17-5-7-18(8-6-17)31(25,29)30/h1-13H,(H2,25,29,30)
InChIKeyORIICCUETOCCOX-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.27
Rot. Bonds4

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

4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 15908392) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID15908392
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)20-13-19(16-3-1-14(2-4-16)15-9-11-26-12-10-15)28(27-20)17-5-7-18(8-6-17)31(25,29)30/h1-13H,(H2,25,29,30)
InChIKeyORIICCUETOCCOX-UHFFFAOYSA-N
XLogP4.27
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 15908392) is 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccncc3)cc2)cc1.
What is the InChIKey of 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ORIICCUETOCCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)20-13-19(16-3-1-14(2-4-16)15-9-11-26-12-10-15)28(27-20)17-5-7-18(8-6-17)31(25,29)30/h1-13H,(H2,25,29,30).
What are the key properties of 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 444.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 15908392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).