4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine

C21H18F3NO3S — CID 1488733

IUPAC4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H18F3NO3S/c1-13-7-9-18(10-8-13)29(26,27)19-14(2)11-15(3)25-20(19)28-17-6-4-5-16(12-17)21(22,23)24/h4-12H,1-3H3
InChIKeyREWVSEUYDFQNLU-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.65
Rot. Bonds4

About 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine

4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine (PubChem CID 1488733) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine.

Molecular Properties

Compound Name4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine
PubChem CID1488733
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H18F3NO3S/c1-13-7-9-18(10-8-13)29(26,27)19-14(2)11-15(3)25-20(19)28-17-6-4-5-16(12-17)21(22,23)24/h4-12H,1-3H3
InChIKeyREWVSEUYDFQNLU-UHFFFAOYSA-N
XLogP5.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine?
The IUPAC name of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine (CID 1488733) is 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine.
What is the SMILES notation for 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine?
The canonical SMILES for 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine is Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine?
The InChIKey is REWVSEUYDFQNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-13-7-9-18(10-8-13)29(26,27)19-14(2)11-15(3)25-20(19)28-17-6-4-5-16(12-17)21(22,23)24/h4-12H,1-3H3.
What are the key properties of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine?
4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine has a molecular weight of 421.44 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenoxy]pyridine is sourced from PubChem (CID 1488733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).