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

C21H20ClNO4S — CID 118021691

IUPAC5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(OCc3ccccc3Cl)cc(S(C)(=O)=O)c2)cn(C)c1=O
InChIInChI=1S/C21H20ClNO4S/c1-14-8-17(12-23(2)21(14)24)16-9-18(11-19(10-16)28(3,25)26)27-13-15-6-4-5-7-20(15)22/h4-12H,13H2,1-3H3
InChIKeySBNLQECAYXGJEK-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.00
Rot. Bonds5

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

5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 118021691) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID118021691
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(OCc3ccccc3Cl)cc(S(C)(=O)=O)c2)cn(C)c1=O
InChIInChI=1S/C21H20ClNO4S/c1-14-8-17(12-23(2)21(14)24)16-9-18(11-19(10-16)28(3,25)26)27-13-15-6-4-5-7-20(15)22/h4-12H,13H2,1-3H3
InChIKeySBNLQECAYXGJEK-UHFFFAOYSA-N
XLogP4.00
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (CID 118021691) is 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(OCc3ccccc3Cl)cc(S(C)(=O)=O)c2)cn(C)c1=O.
What is the InChIKey of 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is SBNLQECAYXGJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-14-8-17(12-23(2)21(14)24)16-9-18(11-19(10-16)28(3,25)26)27-13-15-6-4-5-7-20(15)22/h4-12H,13H2,1-3H3.
What are the key properties of 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 417.91 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-chlorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118021691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).