3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid

C21H15ClF3NO4S — CID 23114647

IUPAC3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)cn1
InChIInChI=1S/C21H15ClF3NO4S/c22-12-1-5-15(6-2-12)31(29,30)21(16-9-13(23)3-7-18(16)24)17-10-14(4-8-20(27)28)26-11-19(17)25/h1-3,5-7,9-11,21H,4,8H2,(H,27,28)
InChIKeyRGVTZELFKJNJIA-UHFFFAOYSA-N
MW469.87 g/mol
LogP4.73
Rot. Bonds7

About 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid

3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid (PubChem CID 23114647) has the molecular formula C21H15ClF3NO4S and a molecular weight of 469.87 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid
PubChem CID23114647
Molecular FormulaC21H15ClF3NO4S
Molecular Weight469.87 g/mol
Exact Mass469.04
IUPAC Name3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)cn1
InChIInChI=1S/C21H15ClF3NO4S/c22-12-1-5-15(6-2-12)31(29,30)21(16-9-13(23)3-7-18(16)24)17-10-14(4-8-20(27)28)26-11-19(17)25/h1-3,5-7,9-11,21H,4,8H2,(H,27,28)
InChIKeyRGVTZELFKJNJIA-UHFFFAOYSA-N
XLogP4.73
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid (CID 23114647) is 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid is O=C(O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)cn1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid?
The InChIKey is RGVTZELFKJNJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO4S/c22-12-1-5-15(6-2-12)31(29,30)21(16-9-13(23)3-7-18(16)24)17-10-14(4-8-20(27)28)26-11-19(17)25/h1-3,5-7,9-11,21H,4,8H2,(H,27,28).
What are the key properties of 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid?
3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid has a molecular weight of 469.87 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoic acid is sourced from PubChem (CID 23114647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).