2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid

C23H23NO6S — CID 59820376

IUPAC2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid
SMILESCCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2ccc(Oc3ncccc3C)cc2)c1
InChIInChI=1S/C23H23NO6S/c1-3-11-29-19-12-17(14-22(25)26)13-21(15-19)31(27,28)20-8-6-18(7-9-20)30-23-16(2)5-4-10-24-23/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,25,26)
InChIKeyMNEQXGWUBGAVHT-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.43
Rot. Bonds9

About 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid

2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid (PubChem CID 59820376) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid
PubChem CID59820376
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid
SMILESCCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2ccc(Oc3ncccc3C)cc2)c1
InChIInChI=1S/C23H23NO6S/c1-3-11-29-19-12-17(14-22(25)26)13-21(15-19)31(27,28)20-8-6-18(7-9-20)30-23-16(2)5-4-10-24-23/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,25,26)
InChIKeyMNEQXGWUBGAVHT-UHFFFAOYSA-N
XLogP4.43
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid (CID 59820376) is 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid is CCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2ccc(Oc3ncccc3C)cc2)c1.
What is the InChIKey of 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid?
The InChIKey is MNEQXGWUBGAVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-3-11-29-19-12-17(14-22(25)26)13-21(15-19)31(27,28)20-8-6-18(7-9-20)30-23-16(2)5-4-10-24-23/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid?
2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid has a molecular weight of 441.51 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid is sourced from PubChem (CID 59820376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).