1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone

C16H15ClFNO4S — CID 86666958

IUPAC1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone
SMILESCCOc1c(C(C)=O)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C16H15ClFNO4S/c1-4-23-16-12(9(2)20)6-13(17)15(18)14(16)10-5-11(8-19-7-10)24(3,21)22/h5-8H,4H2,1-3H3
InChIKeyLZBCVRXHCMJGLR-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.55
Rot. Bonds5

About 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone

1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone (PubChem CID 86666958) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone
PubChem CID86666958
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Name1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone
SMILESCCOc1c(C(C)=O)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C16H15ClFNO4S/c1-4-23-16-12(9(2)20)6-13(17)15(18)14(16)10-5-11(8-19-7-10)24(3,21)22/h5-8H,4H2,1-3H3
InChIKeyLZBCVRXHCMJGLR-UHFFFAOYSA-N
XLogP3.55
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone (CID 86666958) is 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone is CCOc1c(C(C)=O)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone?
The InChIKey is LZBCVRXHCMJGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c1-4-23-16-12(9(2)20)6-13(17)15(18)14(16)10-5-11(8-19-7-10)24(3,21)22/h5-8H,4H2,1-3H3.
What are the key properties of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone?
1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone has a molecular weight of 371.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanone is sourced from PubChem (CID 86666958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).