2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid

C22H21NO6S — CID 59820503

IUPAC2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2ccc(Oc3cccc(C)n3)cc2)c1
InChIInChI=1S/C22H21NO6S/c1-3-28-18-11-16(13-22(24)25)12-20(14-18)30(26,27)19-9-7-17(8-10-19)29-21-6-4-5-15(2)23-21/h4-12,14H,3,13H2,1-2H3,(H,24,25)
InChIKeyZZIANNHHAKJIAU-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.04
Rot. Bonds8

About 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid

2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid (PubChem CID 59820503) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid
PubChem CID59820503
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2ccc(Oc3cccc(C)n3)cc2)c1
InChIInChI=1S/C22H21NO6S/c1-3-28-18-11-16(13-22(24)25)12-20(14-18)30(26,27)19-9-7-17(8-10-19)29-21-6-4-5-15(2)23-21/h4-12,14H,3,13H2,1-2H3,(H,24,25)
InChIKeyZZIANNHHAKJIAU-UHFFFAOYSA-N
XLogP4.04
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid (CID 59820503) is 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid is CCOc1cc(CC(=O)O)cc(S(=O)(=O)c2ccc(Oc3cccc(C)n3)cc2)c1.
What is the InChIKey of 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid?
The InChIKey is ZZIANNHHAKJIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-3-28-18-11-16(13-22(24)25)12-20(14-18)30(26,27)19-9-7-17(8-10-19)29-21-6-4-5-15(2)23-21/h4-12,14H,3,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid?
2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid has a molecular weight of 427.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 59820503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).