3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid

C22H22N2O5S — CID 11796683

IUPAC3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Oc2cccnc2)c1
InChIInChI=1S/C22H22N2O5S/c25-22(26)9-8-17-13-18(15-20(14-17)29-19-5-4-11-23-16-19)10-12-24-30(27,28)21-6-2-1-3-7-21/h1-7,11,13-16,24H,8-10,12H2,(H,25,26)
InChIKeyYGFCJXBEWFGZOY-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.41
Rot. Bonds10

About 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid

3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid (PubChem CID 11796683) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid
PubChem CID11796683
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Oc2cccnc2)c1
InChIInChI=1S/C22H22N2O5S/c25-22(26)9-8-17-13-18(15-20(14-17)29-19-5-4-11-23-16-19)10-12-24-30(27,28)21-6-2-1-3-7-21/h1-7,11,13-16,24H,8-10,12H2,(H,25,26)
InChIKeyYGFCJXBEWFGZOY-UHFFFAOYSA-N
XLogP3.41
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-Chloro-benzenesulfonylamino)-4-[2-(pyridin-3-yloxy)-ethyl]-octanoic acid
CID 10321764
(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57395459
(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10343973
8-(4-Methoxy-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10456329
3-[3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-(pyridin-3-yloxy)-phenyl]-propionic acid
CID 10551940
(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 11744722
8-[(4-Methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
CID 45262134
hnpsPLA2-IIa Inhibitor, 2i
CID 57339612
(E)-6-{4-[2-(4-Methoxy-benzenesulfonylamino)-ethyl]-phenyl}-6-pyridin-3-yl-hex-5-enoic acid
CID 10096697
(2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57392022
3-Diethylsulfamoyl-benzoic acid pyridin-3-yl ester
CID 644465
(2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390231

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid (CID 11796683) is 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Oc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid?
The InChIKey is YGFCJXBEWFGZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-22(26)9-8-17-13-18(15-20(14-17)29-19-5-4-11-23-16-19)10-12-24-30(27,28)21-6-2-1-3-7-21/h1-7,11,13-16,24H,8-10,12H2,(H,25,26).
What are the key properties of 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid?
3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(benzenesulfonamido)ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid is sourced from PubChem (CID 11796683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).