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

C22H14F6N4O2S — CID 78324977

IUPAC4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc(-c3ccncc3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C22H14F6N4O2S/c23-21(24,25)18-6-1-14(13-7-9-30-10-8-13)11-17(18)19-12-20(22(26,27)28)31-32(19)15-2-4-16(5-3-15)35(29,33)34/h1-12H,(H2,29,33,34)
InChIKeyJESMMBSBYOSIDF-UHFFFAOYSA-N
MW512.44 g/mol
LogP5.29
Rot. Bonds4

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

4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 78324977) has the molecular formula C22H14F6N4O2S and a molecular weight of 512.44 g/mol. Its IUPAC name is 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID78324977
Molecular FormulaC22H14F6N4O2S
Molecular Weight512.44 g/mol
Exact Mass512.07
IUPAC Name4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc(-c3ccncc3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C22H14F6N4O2S/c23-21(24,25)18-6-1-14(13-7-9-30-10-8-13)11-17(18)19-12-20(22(26,27)28)31-32(19)15-2-4-16(5-3-15)35(29,33)34/h1-12H,(H2,29,33,34)
InChIKeyJESMMBSBYOSIDF-UHFFFAOYSA-N
XLogP5.29
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 78324977) is 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc(-c3ccncc3)ccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is JESMMBSBYOSIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O2S/c23-21(24,25)18-6-1-14(13-7-9-30-10-8-13)11-17(18)19-12-20(22(26,27)28)31-32(19)15-2-4-16(5-3-15)35(29,33)34/h1-12H,(H2,29,33,34).
What are the key properties of 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 512.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-pyridin-4-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 78324977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).