2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid

C24H26N2O6S — CID 10310827

IUPAC2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
SMILESCC(C)(O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C24H26N2O6S/c1-24(2,29)20-10-8-18(9-11-20)15-26(33(30,31)22-7-4-12-25-14-22)16-19-5-3-6-21(13-19)32-17-23(27)28/h3-14,29H,15-17H2,1-2H3,(H,27,28)
InChIKeyQCKBNFRFJGPPNF-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.16
Rot. Bonds10

About 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid

2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 10310827) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
PubChem CID10310827
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
SMILESCC(C)(O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C24H26N2O6S/c1-24(2,29)20-10-8-18(9-11-20)15-26(33(30,31)22-7-4-12-25-14-22)16-19-5-3-6-21(13-19)32-17-23(27)28/h3-14,29H,15-17H2,1-2H3,(H,27,28)
InChIKeyQCKBNFRFJGPPNF-UHFFFAOYSA-N
XLogP3.16
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid (CID 10310827) is 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid is CC(C)(O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is QCKBNFRFJGPPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-24(2,29)20-10-8-18(9-11-20)15-26(33(30,31)22-7-4-12-25-14-22)16-19-5-3-6-21(13-19)32-17-23(27)28/h3-14,29H,15-17H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid?
2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 470.55 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[4-(2-hydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 10310827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).