2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine

C21H29NO2S — CID 1070490

IUPAC2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)CCc2ccccn2)c1
InChIInChI=1S/C21H29NO2S/c1-20(2,3)16-13-17(21(4,5)6)15-19(14-16)25(23,24)12-10-18-9-7-8-11-22-18/h7-9,11,13-15H,10,12H2,1-6H3
InChIKeyGLFXRZRREBOQPP-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.69
Rot. Bonds4

About 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine

2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine (PubChem CID 1070490) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine.

Molecular Properties

Compound Name2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine
PubChem CID1070490
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)CCc2ccccn2)c1
InChIInChI=1S/C21H29NO2S/c1-20(2,3)16-13-17(21(4,5)6)15-19(14-16)25(23,24)12-10-18-9-7-8-11-22-18/h7-9,11,13-15H,10,12H2,1-6H3
InChIKeyGLFXRZRREBOQPP-UHFFFAOYSA-N
XLogP4.69
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine?
The IUPAC name of 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine (CID 1070490) is 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine.
What is the SMILES notation for 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine?
The canonical SMILES for 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine is CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)CCc2ccccn2)c1.
What is the InChIKey of 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine?
The InChIKey is GLFXRZRREBOQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-20(2,3)16-13-17(21(4,5)6)15-19(14-16)25(23,24)12-10-18-9-7-8-11-22-18/h7-9,11,13-15H,10,12H2,1-6H3.
What are the key properties of 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine?
2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine has a molecular weight of 359.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-ditert-butylphenyl)sulfonylethyl]pyridine is sourced from PubChem (CID 1070490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).