3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C24H25ClN2O4S — CID 10576417

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCN(CCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O4S/c1-27(32(30,31)23-7-5-22(25)6-8-23)12-10-19-13-18(4-9-24(28)29)14-21(15-19)16-20-3-2-11-26-17-20/h2-3,5-8,11,13-15,17H,4,9-10,12,16H2,1H3,(H,28,29)
InChIKeyFPQAOWGFSPHQGL-UHFFFAOYSA-N
MW472.99 g/mol
LogP4.21
Rot. Bonds10

About 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10576417) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10576417
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCN(CCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O4S/c1-27(32(30,31)23-7-5-22(25)6-8-23)12-10-19-13-18(4-9-24(28)29)14-21(15-19)16-20-3-2-11-26-17-20/h2-3,5-8,11,13-15,17H,4,9-10,12,16H2,1H3,(H,28,29)
InChIKeyFPQAOWGFSPHQGL-UHFFFAOYSA-N
XLogP4.21
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711395
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 1073007
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-pyridin-3-ylacetamide
CID 17380536
3-[3-[2-(1,3-dihydroisoindol-2-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711397
3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711363
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 4783728
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611091
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 52725239

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10576417) is 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is CN(CCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is FPQAOWGFSPHQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-27(32(30,31)23-7-5-22(25)6-8-23)12-10-19-13-18(4-9-24(28)29)14-21(15-19)16-20-3-2-11-26-17-20/h2-3,5-8,11,13-15,17H,4,9-10,12,16H2,1H3,(H,28,29).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 472.99 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10576417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).