5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine

C18H23NO2S — CID 746677

IUPAC5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine
SMILESCc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C18H23NO2S/c1-14-5-6-15(13-19-14)11-12-22(20,21)17-9-7-16(8-10-17)18(2,3)4/h5-10,13H,11-12H2,1-4H3
InChIKeyMJAHSTXRORPHPU-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.70
Rot. Bonds4

About 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine

5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine (PubChem CID 746677) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine.

Molecular Properties

Compound Name5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine
PubChem CID746677
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine
SMILESCc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C18H23NO2S/c1-14-5-6-15(13-19-14)11-12-22(20,21)17-9-7-16(8-10-17)18(2,3)4/h5-10,13H,11-12H2,1-4H3
InChIKeyMJAHSTXRORPHPU-UHFFFAOYSA-N
XLogP3.70
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine?
The IUPAC name of 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine (CID 746677) is 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine.
What is the SMILES notation for 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine?
The canonical SMILES for 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine is Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1.
What is the InChIKey of 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine?
The InChIKey is MJAHSTXRORPHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-14-5-6-15(13-19-14)11-12-22(20,21)17-9-7-16(8-10-17)18(2,3)4/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine?
5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine has a molecular weight of 317.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridine is sourced from PubChem (CID 746677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).