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

C26H21F3N2O2S — CID 57469017

IUPAC3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)n1
InChIInChI=1S/C26H21F3N2O2S/c1-2-23-14-21(17-9-11-22(12-10-17)26(27,28)29)16-25(31-23)20-7-3-5-18(13-20)19-6-4-8-24(15-19)34(30,32)33/h3-16H,2H2,1H3,(H2,30,32,33)
InChIKeyXJLAUKDFPDFQMG-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.31
Rot. Bonds5

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

3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide (PubChem CID 57469017) has the molecular formula C26H21F3N2O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
PubChem CID57469017
Molecular FormulaC26H21F3N2O2S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)n1
InChIInChI=1S/C26H21F3N2O2S/c1-2-23-14-21(17-9-11-22(12-10-17)26(27,28)29)16-25(31-23)20-7-3-5-18(13-20)19-6-4-8-24(15-19)34(30,32)33/h3-16H,2H2,1H3,(H2,30,32,33)
InChIKeyXJLAUKDFPDFQMG-UHFFFAOYSA-N
XLogP6.31
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide (CID 57469017) is 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide is CCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)n1.
What is the InChIKey of 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The InChIKey is XJLAUKDFPDFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2S/c1-2-23-14-21(17-9-11-22(12-10-17)26(27,28)29)16-25(31-23)20-7-3-5-18(13-20)19-6-4-8-24(15-19)34(30,32)33/h3-16H,2H2,1H3,(H2,30,32,33).
What are the key properties of 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide has a molecular weight of 482.53 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 57469017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).