2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one

C16H17NO4S — CID 71021136

IUPAC2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one
SMILESCC(C)C(=O)c1ccnc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H17NO4S/c1-11(2)16(18)12-8-9-17-15(10-12)21-13-4-6-14(7-5-13)22(3,19)20/h4-11H,1-3H3
InChIKeyWMZBUKYRCGHUIY-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.12
Rot. Bonds5

About 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one

2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one (PubChem CID 71021136) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one
PubChem CID71021136
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one
SMILESCC(C)C(=O)c1ccnc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H17NO4S/c1-11(2)16(18)12-8-9-17-15(10-12)21-13-4-6-14(7-5-13)22(3,19)20/h4-11H,1-3H3
InChIKeyWMZBUKYRCGHUIY-UHFFFAOYSA-N
XLogP3.12
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one (CID 71021136) is 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one is CC(C)C(=O)c1ccnc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one?
The InChIKey is WMZBUKYRCGHUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11(2)16(18)12-8-9-17-15(10-12)21-13-4-6-14(7-5-13)22(3,19)20/h4-11H,1-3H3.
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one?
2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one has a molecular weight of 319.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonylphenoxy)-4-pyridinyl]propan-1-one is sourced from PubChem (CID 71021136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).