5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one

C18H21NO4S — CID 118022586

IUPAC5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CCC2)ccc1=O
InChIInChI=1S/C18H21NO4S/c1-19-11-14(6-9-18(19)20)16-10-15(24(2,21)22)7-8-17(16)23-12-13-4-3-5-13/h6-11,13H,3-5,12H2,1-2H3
InChIKeyQRKHKVPRRYIQNH-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.63
Rot. Bonds5

About 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one

5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one (PubChem CID 118022586) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
PubChem CID118022586
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CCC2)ccc1=O
InChIInChI=1S/C18H21NO4S/c1-19-11-14(6-9-18(19)20)16-10-15(24(2,21)22)7-8-17(16)23-12-13-4-3-5-13/h6-11,13H,3-5,12H2,1-2H3
InChIKeyQRKHKVPRRYIQNH-UHFFFAOYSA-N
XLogP2.63
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one (CID 118022586) is 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CCC2)ccc1=O.
What is the InChIKey of 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one?
The InChIKey is QRKHKVPRRYIQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-19-11-14(6-9-18(19)20)16-10-15(24(2,21)22)7-8-17(16)23-12-13-4-3-5-13/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one?
5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one has a molecular weight of 347.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 118022586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).