3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one

C21H21NO4S — CID 118024887

IUPAC3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one
SMILESCC1(C)C=C(c2cc(OCc3ccccc3)cc(S(C)(=O)=O)c2)C=NC1=O
InChIInChI=1S/C21H21NO4S/c1-21(2)12-17(13-22-20(21)23)16-9-18(11-19(10-16)27(3,24)25)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyIQCMRMGTNLLNQK-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.69
Rot. Bonds5

About 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one

3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one (PubChem CID 118024887) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one
PubChem CID118024887
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one
SMILESCC1(C)C=C(c2cc(OCc3ccccc3)cc(S(C)(=O)=O)c2)C=NC1=O
InChIInChI=1S/C21H21NO4S/c1-21(2)12-17(13-22-20(21)23)16-9-18(11-19(10-16)27(3,24)25)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyIQCMRMGTNLLNQK-UHFFFAOYSA-N
XLogP3.69
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one
CID 141406059
5-[3-(hydroxy-methoxy-methyl-λ4-sulfanyl)-5-phenylmethoxyphenyl]-1,3-dimethylpyridin-2-one
CID 123723955
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
N-(3-methylsulfonylphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 9137878
4,4-dimethyl-2-phenylmethoxy-1,3-oxazol-5-one
CID 57435374
4-[3,5-bis(phenylmethoxy)phenyl]-1,3-thiazol-2-amine
CID 4585301
[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
phenoxymethylbenzene;sulfuric acid
CID 68982967
3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline
CID 169408826
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one?
The IUPAC name of 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one (CID 118024887) is 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one?
The canonical SMILES for 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one is CC1(C)C=C(c2cc(OCc3ccccc3)cc(S(C)(=O)=O)c2)C=NC1=O.
What is the InChIKey of 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one?
The InChIKey is IQCMRMGTNLLNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-21(2)12-17(13-22-20(21)23)16-9-18(11-19(10-16)27(3,24)25)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3.
What are the key properties of 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one?
3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one has a molecular weight of 383.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(3-methylsulfonyl-5-phenylmethoxyphenyl)pyridin-2-one is sourced from PubChem (CID 118024887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).