2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine

C17H21NO2S — CID 777371

IUPAC2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCc2ccccn2)cc1
InChIInChI=1S/C17H21NO2S/c1-17(2,3)14-7-9-16(10-8-14)21(19,20)13-11-15-6-4-5-12-18-15/h4-10,12H,11,13H2,1-3H3
InChIKeyVCEGQOYXVVGZHU-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.40
Rot. Bonds4

About 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine

2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine (PubChem CID 777371) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine
PubChem CID777371
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCc2ccccn2)cc1
InChIInChI=1S/C17H21NO2S/c1-17(2,3)14-7-9-16(10-8-14)21(19,20)13-11-15-6-4-5-12-18-15/h4-10,12H,11,13H2,1-3H3
InChIKeyVCEGQOYXVVGZHU-UHFFFAOYSA-N
XLogP3.40
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine?
The IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine (CID 777371) is 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine is CC(C)(C)c1ccc(S(=O)(=O)CCc2ccccn2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine?
The InChIKey is VCEGQOYXVVGZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-17(2,3)14-7-9-16(10-8-14)21(19,20)13-11-15-6-4-5-12-18-15/h4-10,12H,11,13H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine?
2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine has a molecular weight of 303.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)sulfonylethyl]pyridine is sourced from PubChem (CID 777371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).