2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine

C16H19NO3S — CID 501249

IUPAC2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine
SMILESCOCC(c1cc(C)ccc1C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C16H19NO3S/c1-12-7-8-13(2)14(10-12)15(11-20-3)21(18,19)16-6-4-5-9-17-16/h4-10,15H,11H2,1-3H3
InChIKeyTVSGUQLSAYPZOA-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.86
Rot. Bonds5

About 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine

2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine (PubChem CID 501249) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine
PubChem CID501249
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine
SMILESCOCC(c1cc(C)ccc1C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C16H19NO3S/c1-12-7-8-13(2)14(10-12)15(11-20-3)21(18,19)16-6-4-5-9-17-16/h4-10,15H,11H2,1-3H3
InChIKeyTVSGUQLSAYPZOA-UHFFFAOYSA-N
XLogP2.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine (CID 501249) is 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine is COCC(c1cc(C)ccc1C)S(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine?
The InChIKey is TVSGUQLSAYPZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-12-7-8-13(2)14(10-12)15(11-20-3)21(18,19)16-6-4-5-9-17-16/h4-10,15H,11H2,1-3H3.
What are the key properties of 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine?
2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine has a molecular weight of 305.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)-2-methoxyethyl]sulfonylpyridine is sourced from PubChem (CID 501249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).