3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C24H26N2O4S — CID 10670672

IUPAC3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCCc2cc(CCC(=O)O)cc(Cc3cccnc3)c2)cc1
InChIInChI=1S/C24H26N2O4S/c1-18-4-7-23(8-5-18)31(29,30)26-12-10-20-13-19(6-9-24(27)28)14-22(15-20)16-21-3-2-11-25-17-21/h2-5,7-8,11,13-15,17,26H,6,9-10,12,16H2,1H3,(H,27,28)
InChIKeyBWGGIGNNYKWFDR-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.52
Rot. Bonds10

About 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10670672) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10670672
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCCc2cc(CCC(=O)O)cc(Cc3cccnc3)c2)cc1
InChIInChI=1S/C24H26N2O4S/c1-18-4-7-23(8-5-18)31(29,30)26-12-10-20-13-19(6-9-24(27)28)14-22(15-20)16-21-3-2-11-25-17-21/h2-5,7-8,11,13-15,17,26H,6,9-10,12,16H2,1H3,(H,27,28)
InChIKeyBWGGIGNNYKWFDR-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10670672) is 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is Cc1ccc(S(=O)(=O)NCCc2cc(CCC(=O)O)cc(Cc3cccnc3)c2)cc1.
What is the InChIKey of 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is BWGGIGNNYKWFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-18-4-7-23(8-5-18)31(29,30)26-12-10-20-13-19(6-9-24(27)28)14-22(15-20)16-21-3-2-11-25-17-21/h2-5,7-8,11,13-15,17,26H,6,9-10,12,16H2,1H3,(H,27,28).
What are the key properties of 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10670672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).