2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid

C19H16N2O5S — CID 59820375

IUPAC2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid
SMILESCOc1ncc(-c2cccc(S(=O)(=O)c3cccc(CC(=O)O)c3)c2)cn1
InChIInChI=1S/C19H16N2O5S/c1-26-19-20-11-15(12-21-19)14-5-3-7-17(10-14)27(24,25)16-6-2-4-13(8-16)9-18(22)23/h2-8,10-12H,9H2,1H3,(H,22,23)
InChIKeyXSFFSFLZQAMTJL-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.61
Rot. Bonds6

About 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid

2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid (PubChem CID 59820375) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid
PubChem CID59820375
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid
SMILESCOc1ncc(-c2cccc(S(=O)(=O)c3cccc(CC(=O)O)c3)c2)cn1
InChIInChI=1S/C19H16N2O5S/c1-26-19-20-11-15(12-21-19)14-5-3-7-17(10-14)27(24,25)16-6-2-4-13(8-16)9-18(22)23/h2-8,10-12H,9H2,1H3,(H,22,23)
InChIKeyXSFFSFLZQAMTJL-UHFFFAOYSA-N
XLogP2.61
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid (CID 59820375) is 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid is COc1ncc(-c2cccc(S(=O)(=O)c3cccc(CC(=O)O)c3)c2)cn1.
What is the InChIKey of 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid?
The InChIKey is XSFFSFLZQAMTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-26-19-20-11-15(12-21-19)14-5-3-7-17(10-14)27(24,25)16-6-2-4-13(8-16)9-18(22)23/h2-8,10-12H,9H2,1H3,(H,22,23).
What are the key properties of 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid?
2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid has a molecular weight of 384.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 59820375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).