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

C21H15F3N4O2S — CID 166490753

IUPAC3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C(F)(F)F)cc2)c1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)20-18(19(27-28-20)15-8-10-26-11-9-15)14-6-4-13(5-7-14)16-2-1-3-17(12-16)31(25,29)30/h1-12H,(H,27,28)(H2,25,29,30)
InChIKeyHIJLHWROJXCIDE-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.47
Rot. Bonds4

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

3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 166490753) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
PubChem CID166490753
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C(F)(F)F)cc2)c1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)20-18(19(27-28-20)15-8-10-26-11-9-15)14-6-4-13(5-7-14)16-2-1-3-17(12-16)31(25,29)30/h1-12H,(H,27,28)(H2,25,29,30)
InChIKeyHIJLHWROJXCIDE-UHFFFAOYSA-N
XLogP4.47
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (CID 166490753) is 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is HIJLHWROJXCIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)20-18(19(27-28-20)15-8-10-26-11-9-15)14-6-4-13(5-7-14)16-2-1-3-17(12-16)31(25,29)30/h1-12H,(H,27,28)(H2,25,29,30).
What are the key properties of 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 444.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166490753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).