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

C23H23ClN2O4S — CID 10321942

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H23ClN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28)
InChIKeyRRVPUOTYGRKZTK-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.86
Rot. Bonds10

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

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10321942) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10321942
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H23ClN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28)
InChIKeyRRVPUOTYGRKZTK-UHFFFAOYSA-N
XLogP3.86
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.86
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-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10321942) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is RRVPUOTYGRKZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 458.97 g/mol, XLogP of 3.86, 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-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10321942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).