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

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Related Compounds

2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid
CID 59820545
2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid
CID 59820376
2-[3-[4-(4-imidazol-1-ylphenoxy)phenyl]sulfonyl-5-propoxyphenyl]acetic acid
CID 59820490
2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid
CID 141170423
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
ethyl 4-[(6-ethoxy-2-pyridinyl)oxy]benzoate
CID 65019360
2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde
CID 89234934
benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
CID 159893147
2-[3-(diethoxyphosphorylmethyl)phenoxy]-6-methylpyridine
CID 86623900
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid
CID 59820366
2-[3-(6-ethylpyrimidin-4-yl)oxyphenyl]acetic acid
CID 61398539

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).