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

C16H18ClFN2O3S — CID 88536214

IUPAC1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
SMILESCCOc1c(C(C)N)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C16H18ClFN2O3S/c1-4-23-16-12(9(2)19)6-13(17)15(18)14(16)10-5-11(8-20-7-10)24(3,21)22/h5-9H,4,19H2,1-3H3
InChIKeyYQKUBZSWEMJNFX-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.36
Rot. Bonds5

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

1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine (PubChem CID 88536214) has the molecular formula C16H18ClFN2O3S and a molecular weight of 372.85 g/mol. Its IUPAC name is 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
PubChem CID88536214
Molecular FormulaC16H18ClFN2O3S
Molecular Weight372.85 g/mol
Exact Mass372.07
IUPAC Name1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
SMILESCCOc1c(C(C)N)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C16H18ClFN2O3S/c1-4-23-16-12(9(2)19)6-13(17)15(18)14(16)10-5-11(8-20-7-10)24(3,21)22/h5-9H,4,19H2,1-3H3
InChIKeyYQKUBZSWEMJNFX-UHFFFAOYSA-N
XLogP3.36
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
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]ethanamine?
The IUPAC name of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine (CID 88536214) is 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine.
What is the SMILES notation for 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine?
The canonical SMILES for 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine is CCOc1c(C(C)N)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]ethanamine?
The InChIKey is YQKUBZSWEMJNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O3S/c1-4-23-16-12(9(2)19)6-13(17)15(18)14(16)10-5-11(8-20-7-10)24(3,21)22/h5-9H,4,19H2,1-3H3.
What are the key properties of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine?
1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine has a molecular weight of 372.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 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]ethanamine is sourced from PubChem (CID 88536214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).