3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

C13H11F3N2O2S — CID 69122814

IUPAC3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Cc2ccncc2)c1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)12-10(8-9-4-6-18-7-5-9)2-1-3-11(12)21(17,19)20/h1-7H,8H2,(H2,17,19,20)
InChIKeyWSAZIHZCVVWWAA-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.34
Rot. Bonds3

About 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 69122814) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID69122814
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Cc2ccncc2)c1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)12-10(8-9-4-6-18-7-5-9)2-1-3-11(12)21(17,19)20/h1-7H,8H2,(H2,17,19,20)
InChIKeyWSAZIHZCVVWWAA-UHFFFAOYSA-N
XLogP2.34
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 69122814) is 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1cccc(Cc2ccncc2)c1C(F)(F)F.
What is the InChIKey of 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WSAZIHZCVVWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)12-10(8-9-4-6-18-7-5-9)2-1-3-11(12)21(17,19)20/h1-7H,8H2,(H2,17,19,20).
What are the key properties of 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 316.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 69122814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).