3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide

C26H21F3N2O2S — CID 123819539

IUPAC3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)n2)c1C
InChIInChI=1S/C26H21F3N2O2S/c1-16-13-20(18-9-11-21(12-10-18)26(27,28)29)15-23(17(16)2)25-8-4-7-24(31-25)19-5-3-6-22(14-19)34(30,32)33/h3-15H,1-2H3,(H2,30,32,33)
InChIKeyWPZMRMDDAKQXFP-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.37
Rot. Bonds4

About 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide

3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 123819539) has the molecular formula C26H21F3N2O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide
PubChem CID123819539
Molecular FormulaC26H21F3N2O2S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)n2)c1C
InChIInChI=1S/C26H21F3N2O2S/c1-16-13-20(18-9-11-21(12-10-18)26(27,28)29)15-23(17(16)2)25-8-4-7-24(31-25)19-5-3-6-22(14-19)34(30,32)33/h3-15H,1-2H3,(H2,30,32,33)
InChIKeyWPZMRMDDAKQXFP-UHFFFAOYSA-N
XLogP6.37
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Dimethyl-4-phenyl-1-(4-sulfamoyl-phenyl)-pyridinium; perchlorate
CID 10836787
N-Methyl-4''-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]biphenyl-3-sulfonamide
CID 46202904
4-(2-Ethyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10505991
4-[2-(2,4-Diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10507009
4-[2-(2-Methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10530223
4-[2-(2-Butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10531119
4-[2-(2-Ethyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10554523
4-(2,4-Diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10673746
4-(2-Methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10696741
4-(2,4,6-Triphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10721639
4-[(2-Butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 10745371
4-(2,4-Diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10768529

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide (CID 123819539) is 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)n2)c1C.
What is the InChIKey of 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is WPZMRMDDAKQXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2S/c1-16-13-20(18-9-11-21(12-10-18)26(27,28)29)15-23(17(16)2)25-8-4-7-24(31-25)19-5-3-6-22(14-19)34(30,32)33/h3-15H,1-2H3,(H2,30,32,33).
What are the key properties of 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide?
3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 482.53 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2,3-dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 123819539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).