3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid

C24H26N2O4S — CID 19711364

IUPAC3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid
SMILESCC(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccccc2)cc(CCC(=O)O)c1
InChIInChI=1S/C24H26N2O4S/c1-18(21-6-5-12-25-17-21)22-15-19(9-10-24(27)28)14-20(16-22)11-13-26-31(29,30)23-7-3-2-4-8-23/h2-8,12,14-18,26H,9-11,13H2,1H3,(H,27,28)
InChIKeyZPMSDGAAAAASKB-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.77
Rot. Bonds10

About 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid

3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid (PubChem CID 19711364) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid
PubChem CID19711364
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid
SMILESCC(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccccc2)cc(CCC(=O)O)c1
InChIInChI=1S/C24H26N2O4S/c1-18(21-6-5-12-25-17-21)22-15-19(9-10-24(27)28)14-20(16-22)11-13-26-31(29,30)23-7-3-2-4-8-23/h2-8,12,14-18,26H,9-11,13H2,1H3,(H,27,28)
InChIKeyZPMSDGAAAAASKB-UHFFFAOYSA-N
XLogP3.77
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid (CID 19711364) is 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid is CC(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccccc2)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid?
The InChIKey is ZPMSDGAAAAASKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-18(21-6-5-12-25-17-21)22-15-19(9-10-24(27)28)14-20(16-22)11-13-26-31(29,30)23-7-3-2-4-8-23/h2-8,12,14-18,26H,9-11,13H2,1H3,(H,27,28).
What are the key properties of 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid?
3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid is sourced from PubChem (CID 19711364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).