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

C16H20Cl3FN2O3S — CID 88540633

IUPAC2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride
SMILESCCOc1c(CCN)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1.Cl.Cl
InChIInChI=1S/C16H18ClFN2O3S.2ClH/c1-3-23-16-10(4-5-19)7-13(17)15(18)14(16)11-6-12(9-20-8-11)24(2,21)22;;/h6-9H,3-5,19H2,1-2H3;2*1H
InChIKeyZCKRPWSXLGLZHX-UHFFFAOYSA-N
MW445.77 g/mol
LogP3.69
Rot. Bonds6

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

2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride (PubChem CID 88540633) has the molecular formula C16H20Cl3FN2O3S and a molecular weight of 445.77 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride
PubChem CID88540633
Molecular FormulaC16H20Cl3FN2O3S
Molecular Weight445.77 g/mol
Exact Mass444.02
IUPAC Name2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride
SMILESCCOc1c(CCN)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1.Cl.Cl
InChIInChI=1S/C16H18ClFN2O3S.2ClH/c1-3-23-16-10(4-5-19)7-13(17)15(18)14(16)11-6-12(9-20-8-11)24(2,21)22;;/h6-9H,3-5,19H2,1-2H3;2*1H
InChIKeyZCKRPWSXLGLZHX-UHFFFAOYSA-N
XLogP3.69
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride (CID 88540633) is 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride is CCOc1c(CCN)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1.Cl.Cl.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride?
The InChIKey is ZCKRPWSXLGLZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O3S.2ClH/c1-3-23-16-10(4-5-19)7-13(17)15(18)14(16)11-6-12(9-20-8-11)24(2,21)22;;/h6-9H,3-5,19H2,1-2H3;2*1H.
What are the key properties of 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride?
2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride has a molecular weight of 445.77 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine;dihydrochloride is sourced from PubChem (CID 88540633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).