1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one

C10H13NO4S — CID 115793396

IUPAC1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one
SMILESCOc1cncc(C(=O)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C10H13NO4S/c1-7(16(3,13)14)10(12)8-4-9(15-2)6-11-5-8/h4-7H,1-3H3
InChIKeyCNVLGZFRNXVAPO-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.71
Rot. Bonds4

About 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one

1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one (PubChem CID 115793396) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one
PubChem CID115793396
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one
SMILESCOc1cncc(C(=O)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C10H13NO4S/c1-7(16(3,13)14)10(12)8-4-9(15-2)6-11-5-8/h4-7H,1-3H3
InChIKeyCNVLGZFRNXVAPO-UHFFFAOYSA-N
XLogP0.71
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-ethoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one
CID 115793668
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
3-amino-1-(5-methoxy-3-pyridinyl)butan-1-one
CID 116555889
(2,6-dimethoxyphenyl)-(5-methoxy-3-pyridinyl)methanone
CID 115793508
(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone
CID 115793456
1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one
CID 115793471
(1-aminocyclopropyl)-(5-methoxy-3-pyridinyl)methanone
CID 116576579
3-amino-1-(5-methoxy-3-pyridinyl)pentan-1-one
CID 116609044
1-(5-methoxy-3-pyridinyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566393
2-methyl-1-[5-(2-methylpropanoyl)-3-pyridinyl]propan-1-one
CID 59440305
(5-methoxy-3-pyridinyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982335
2-methoxy-2-phenyl-1-(5-propan-2-yloxy-3-pyridinyl)ethanone
CID 116751567

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one (CID 115793396) is 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one is COc1cncc(C(=O)C(C)S(C)(=O)=O)c1.
What is the InChIKey of 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one?
The InChIKey is CNVLGZFRNXVAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7(16(3,13)14)10(12)8-4-9(15-2)6-11-5-8/h4-7H,1-3H3.
What are the key properties of 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one?
1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one has a molecular weight of 243.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 115793396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).