2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one

C16H13NO4S — CID 150330039

IUPAC2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one
SMILESCS(=O)(=O)c1ccc(C2OC=C(c3cccnc3)C2=O)cc1
InChIInChI=1S/C16H13NO4S/c1-22(19,20)13-6-4-11(5-7-13)16-15(18)14(10-21-16)12-3-2-8-17-9-12/h2-10,16H,1H3
InChIKeyGPLVEOSTDNPABI-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.17
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one

2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one (PubChem CID 150330039) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one
PubChem CID150330039
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one
SMILESCS(=O)(=O)c1ccc(C2OC=C(c3cccnc3)C2=O)cc1
InChIInChI=1S/C16H13NO4S/c1-22(19,20)13-6-4-11(5-7-13)16-15(18)14(10-21-16)12-3-2-8-17-9-12/h2-10,16H,1H3
InChIKeyGPLVEOSTDNPABI-UHFFFAOYSA-N
XLogP2.17
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
CID 172710972
3-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 53406635
7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromen-4-one
CID 18324965
4-(4-methylsulfonylphenyl)pyridine
CID 119085244
4-pyridin-3-ylbenzenesulfonyl chloride
CID 10682327
5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one
CID 74221984
3-(4-methylsulfonylphenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]propanamide
CID 91817157
6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one
CID 155556661
1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde
CID 22014652
2-(5-methylsulfonyl-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one
CID 59280215
3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine
CID 22745487
2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid
CID 69245279

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one (CID 150330039) is 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one is CS(=O)(=O)c1ccc(C2OC=C(c3cccnc3)C2=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one?
The InChIKey is GPLVEOSTDNPABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-22(19,20)13-6-4-11(5-7-13)16-15(18)14(10-21-16)12-3-2-8-17-9-12/h2-10,16H,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one?
2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one has a molecular weight of 315.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-4-pyridin-3-ylfuran-3-one is sourced from PubChem (CID 150330039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).