2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid

C24H24N2O5S — CID 22590509

IUPAC2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
SMILESC=C(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C24H24N2O5S/c1-18(2)21-10-8-19(9-11-21)15-26(32(29,30)23-7-4-12-25-14-23)16-20-5-3-6-22(13-20)31-17-24(27)28/h3-14H,1,15-17H2,2H3,(H,27,28)
InChIKeyPAQVSTUVBKFCSE-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.97
Rot. Bonds10

About 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid

2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 22590509) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
PubChem CID22590509
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
SMILESC=C(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C24H24N2O5S/c1-18(2)21-10-8-19(9-11-21)15-26(32(29,30)23-7-4-12-25-14-23)16-20-5-3-6-22(13-20)31-17-24(27)28/h3-14H,1,15-17H2,2H3,(H,27,28)
InChIKeyPAQVSTUVBKFCSE-UHFFFAOYSA-N
XLogP3.97
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid (CID 22590509) is 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid is C=C(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is PAQVSTUVBKFCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-18(2)21-10-8-19(9-11-21)15-26(32(29,30)23-7-4-12-25-14-23)16-20-5-3-6-22(13-20)31-17-24(27)28/h3-14H,1,15-17H2,2H3,(H,27,28).
What are the key properties of 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid?
2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 452.53 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-prop-1-en-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 22590509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).