2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid

C21H18Cl2N2O5S — CID 152675590

IUPAC2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(-c2cc(Cl)cc(Cl)c2NS(=O)(=O)c2cccnc2)cc1)C(=O)O
InChIInChI=1S/C21H18Cl2N2O5S/c1-21(2,20(26)27)30-15-7-5-13(6-8-15)17-10-14(22)11-18(23)19(17)25-31(28,29)16-4-3-9-24-12-16/h3-12,25H,1-2H3,(H,26,27)
InChIKeyZMLHKNQRMMRIHM-UHFFFAOYSA-N
MW481.36 g/mol
LogP5.10
Rot. Bonds7

About 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid

2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 152675590) has the molecular formula C21H18Cl2N2O5S and a molecular weight of 481.36 g/mol. Its IUPAC name is 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid
PubChem CID152675590
Molecular FormulaC21H18Cl2N2O5S
Molecular Weight481.36 g/mol
Exact Mass480.03
IUPAC Name2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(-c2cc(Cl)cc(Cl)c2NS(=O)(=O)c2cccnc2)cc1)C(=O)O
InChIInChI=1S/C21H18Cl2N2O5S/c1-21(2,20(26)27)30-15-7-5-13(6-8-15)17-10-14(22)11-18(23)19(17)25-31(28,29)16-4-3-9-24-12-16/h3-12,25H,1-2H3,(H,26,27)
InChIKeyZMLHKNQRMMRIHM-UHFFFAOYSA-N
XLogP5.10
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid (CID 152675590) is 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(-c2cc(Cl)cc(Cl)c2NS(=O)(=O)c2cccnc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZMLHKNQRMMRIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5S/c1-21(2,20(26)27)30-15-7-5-13(6-8-15)17-10-14(22)11-18(23)19(17)25-31(28,29)16-4-3-9-24-12-16/h3-12,25H,1-2H3,(H,26,27).
What are the key properties of 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 481.36 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-dichloro-2-(pyridin-3-ylsulfonylamino)phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 152675590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).