5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

C18H21NO4S — CID 118021526

IUPAC5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)cn(C)c1=O
InChIInChI=1S/C18H21NO4S/c1-12-8-14(10-19(2)18(12)20)16-9-15(24(3,21)22)6-7-17(16)23-11-13-4-5-13/h6-10,13H,4-5,11H2,1-3H3
InChIKeyBNYRKDVLVIERGQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.55
Rot. Bonds5

About 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 118021526) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID118021526
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)cn(C)c1=O
InChIInChI=1S/C18H21NO4S/c1-12-8-14(10-19(2)18(12)20)16-9-15(24(3,21)22)6-7-17(16)23-11-13-4-5-13/h6-10,13H,4-5,11H2,1-3H3
InChIKeyBNYRKDVLVIERGQ-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (CID 118021526) is 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)cn(C)c1=O.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is BNYRKDVLVIERGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-8-14(10-19(2)18(12)20)16-9-15(24(3,21)22)6-7-17(16)23-11-13-4-5-13/h6-10,13H,4-5,11H2,1-3H3.
What are the key properties of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 347.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118021526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).