2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid

C22H21ClN2O5S — CID 18376084

IUPAC2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CN(CCOc2cccc(Cl)c2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C22H21ClN2O5S/c23-19-6-2-7-20(14-19)30-11-10-25(31(28,29)21-8-3-9-24-15-21)16-18-5-1-4-17(12-18)13-22(26)27/h1-9,12,14-15H,10-11,13,16H2,(H,26,27)
InChIKeySCUPLOVQAOCXAB-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.63
Rot. Bonds10

About 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid

2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid (PubChem CID 18376084) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid
PubChem CID18376084
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CN(CCOc2cccc(Cl)c2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C22H21ClN2O5S/c23-19-6-2-7-20(14-19)30-11-10-25(31(28,29)21-8-3-9-24-15-21)16-18-5-1-4-17(12-18)13-22(26)27/h1-9,12,14-15H,10-11,13,16H2,(H,26,27)
InChIKeySCUPLOVQAOCXAB-UHFFFAOYSA-N
XLogP3.63
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid (CID 18376084) is 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid is O=C(O)Cc1cccc(CN(CCOc2cccc(Cl)c2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid?
The InChIKey is SCUPLOVQAOCXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c23-19-6-2-7-20(14-19)30-11-10-25(31(28,29)21-8-3-9-24-15-21)16-18-5-1-4-17(12-18)13-22(26)27/h1-9,12,14-15H,10-11,13,16H2,(H,26,27).
What are the key properties of 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid?
2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid has a molecular weight of 460.94 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3-chlorophenoxy)ethyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 18376084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).