3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid

C22H21ClN2O5S — CID 10551940

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Oc2cccnc2)c1
InChIInChI=1S/C22H21ClN2O5S/c23-18-4-6-21(7-5-18)31(28,29)25-11-9-17-12-16(3-8-22(26)27)13-20(14-17)30-19-2-1-10-24-15-19/h1-2,4-7,10,12-15,25H,3,8-9,11H2,(H,26,27)
InChIKeyHWVYQQTUUJCMIV-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.07
Rot. Bonds10

About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid (PubChem CID 10551940) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid
PubChem CID10551940
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Oc2cccnc2)c1
InChIInChI=1S/C22H21ClN2O5S/c23-18-4-6-21(7-5-18)31(28,29)25-11-9-17-12-16(3-8-22(26)27)13-20(14-17)30-19-2-1-10-24-15-19/h1-2,4-7,10,12-15,25H,3,8-9,11H2,(H,26,27)
InChIKeyHWVYQQTUUJCMIV-UHFFFAOYSA-N
XLogP4.07
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.07
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
(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10343973
(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 11744722
3-[3-(2-Benzenesulfonylamino-ethyl)-5-(pyridin-3-yloxy)-phenyl]-propionic acid
CID 11796683
2-Chloro-5-(piperidine-1-sulfonyl)-benzoic acid pyridin-3-yl ester
CID 1253141
2-Chloro-5-diethylsulfamoyl-benzoic acid pyridin-3-yl ester
CID 649163
4-Chloro-N-(2-{3-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-ethyl)-benzenesulfonamide
CID 19388089
5-Chloro-2-[(4-pyridin-2-yloxyphenyl)sulfamoyl]benzoic acid
CID 177663496
3-[4-[5-Chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid
CID 150805723
(2S)-2-amino-3-[3-[3-(4-fluorophenyl)-3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]sulfonylphenyl]propanoic acid
CID 168083635
Ethyl 1-[4-chloro-2-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonyl-4-fluoropiperidine-4-carboxylate
CID 172295204
1-[4-Chloro-2-[3-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonyl-4-fluoropiperidine-4-carboxylic acid
CID 172295784

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid (CID 10551940) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Oc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid?
The InChIKey is HWVYQQTUUJCMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c23-18-4-6-21(7-5-18)31(28,29)25-11-9-17-12-16(3-8-22(26)27)13-20(14-17)30-19-2-1-10-24-15-19/h1-2,4-7,10,12-15,25H,3,8-9,11H2,(H,26,27).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid has a molecular weight of 460.94 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-pyridin-3-yloxyphenyl]propanoic acid is sourced from PubChem (CID 10551940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).