2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine

C23H21F4NO4S — CID 14538513

IUPAC2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine
SMILESCCOc1ccc(C(F)(CS(=O)(=O)Cc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H21F4NO4S/c1-2-31-19-13-11-17(12-14-19)22(24,23(25,26)27)16-33(29,30)15-18-7-6-10-21(28-18)32-20-8-4-3-5-9-20/h3-14H,2,15-16H2,1H3
InChIKeySHSRRWWNBWTFJX-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.61
Rot. Bonds9

About 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine

2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine (PubChem CID 14538513) has the molecular formula C23H21F4NO4S and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine
PubChem CID14538513
Molecular FormulaC23H21F4NO4S
Molecular Weight483.48 g/mol
Exact Mass483.11
IUPAC Name2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine
SMILESCCOc1ccc(C(F)(CS(=O)(=O)Cc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H21F4NO4S/c1-2-31-19-13-11-17(12-14-19)22(24,23(25,26)27)16-33(29,30)15-18-7-6-10-21(28-18)32-20-8-4-3-5-9-20/h3-14H,2,15-16H2,1H3
InChIKeySHSRRWWNBWTFJX-UHFFFAOYSA-N
XLogP5.61
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine (CID 14538513) is 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine is CCOc1ccc(C(F)(CS(=O)(=O)Cc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine?
The InChIKey is SHSRRWWNBWTFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO4S/c1-2-31-19-13-11-17(12-14-19)22(24,23(25,26)27)16-33(29,30)15-18-7-6-10-21(28-18)32-20-8-4-3-5-9-20/h3-14H,2,15-16H2,1H3.
What are the key properties of 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine?
2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine has a molecular weight of 483.48 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfonylmethyl]-6-phenoxypyridine is sourced from PubChem (CID 14538513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).