3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide

C25H16F6N2O2S — CID 57468869

IUPAC3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc(-c3cc(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)n3)c2)c1
InChIInChI=1S/C25H16F6N2O2S/c26-24(27,28)19-9-7-15(8-10-19)22-13-20(25(29,30)31)14-23(33-22)18-5-1-3-16(11-18)17-4-2-6-21(12-17)36(32,34)35/h1-14H,(H2,32,34,35)
InChIKeyZBGZOOPGCCJKFX-UHFFFAOYSA-N
MW522.47 g/mol
LogP6.77
Rot. Bonds4

About 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide

3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide (PubChem CID 57468869) has the molecular formula C25H16F6N2O2S and a molecular weight of 522.47 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
PubChem CID57468869
Molecular FormulaC25H16F6N2O2S
Molecular Weight522.47 g/mol
Exact Mass522.08
IUPAC Name3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc(-c3cc(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)n3)c2)c1
InChIInChI=1S/C25H16F6N2O2S/c26-24(27,28)19-9-7-15(8-10-19)22-13-20(25(29,30)31)14-23(33-22)18-5-1-3-16(11-18)17-4-2-6-21(12-17)36(32,34)35/h1-14H,(H2,32,34,35)
InChIKeyZBGZOOPGCCJKFX-UHFFFAOYSA-N
XLogP6.77
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide (CID 57468869) is 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cccc(-c3cc(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)n3)c2)c1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The InChIKey is ZBGZOOPGCCJKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N2O2S/c26-24(27,28)19-9-7-15(8-10-19)22-13-20(25(29,30)31)14-23(33-22)18-5-1-3-16(11-18)17-4-2-6-21(12-17)36(32,34)35/h1-14H,(H2,32,34,35).
What are the key properties of 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide has a molecular weight of 522.47 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 57468869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).