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

C25H19F3N2O2S — CID 57469022

IUPAC3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)c1
InChIInChI=1S/C25H19F3N2O2S/c1-16-12-23(17-8-10-21(11-9-17)25(26,27)28)30-24(13-16)20-6-2-4-18(14-20)19-5-3-7-22(15-19)33(29,31)32/h2-15H,1H3,(H2,29,31,32)
InChIKeyWIARZLORQWMQHO-UHFFFAOYSA-N
MW468.50 g/mol
LogP6.06
Rot. Bonds4

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

3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide (PubChem CID 57469022) has the molecular formula C25H19F3N2O2S and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
PubChem CID57469022
Molecular FormulaC25H19F3N2O2S
Molecular Weight468.50 g/mol
Exact Mass468.11
IUPAC Name3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)c1
InChIInChI=1S/C25H19F3N2O2S/c1-16-12-23(17-8-10-21(11-9-17)25(26,27)28)30-24(13-16)20-6-2-4-18(14-20)19-5-3-7-22(15-19)33(29,31)32/h2-15H,1H3,(H2,29,31,32)
InChIKeyWIARZLORQWMQHO-UHFFFAOYSA-N
XLogP6.06
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide (CID 57469022) is 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide is Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cccc(-c3cccc(S(N)(=O)=O)c3)c2)c1.
What is the InChIKey of 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
The InChIKey is WIARZLORQWMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2S/c1-16-12-23(17-8-10-21(11-9-17)25(26,27)28)30-24(13-16)20-6-2-4-18(14-20)19-5-3-7-22(15-19)33(29,31)32/h2-15H,1H3,(H2,29,31,32).
What are the key properties of 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide?
3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide has a molecular weight of 468.50 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 57469022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).