3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid

C23H22ClFN2O5S — CID 150805723

IUPAC3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid
SMILESCC(C)Oc1cncc(S(=O)(=O)Nc2c(F)cc(Cl)cc2-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C23H22ClFN2O5S/c1-14(2)32-18-11-19(13-26-12-18)33(30,31)27-23-20(9-17(24)10-21(23)25)16-6-3-15(4-7-16)5-8-22(28)29/h3-4,6-7,9-14,27H,5,8H2,1-2H3,(H,28,29)
InChIKeyKGUZVLVORRVVIQ-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.15
Rot. Bonds9

About 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid

3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid (PubChem CID 150805723) has the molecular formula C23H22ClFN2O5S and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid
PubChem CID150805723
Molecular FormulaC23H22ClFN2O5S
Molecular Weight492.96 g/mol
Exact Mass492.09
IUPAC Name3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid
SMILESCC(C)Oc1cncc(S(=O)(=O)Nc2c(F)cc(Cl)cc2-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C23H22ClFN2O5S/c1-14(2)32-18-11-19(13-26-12-18)33(30,31)27-23-20(9-17(24)10-21(23)25)16-6-3-15(4-7-16)5-8-22(28)29/h3-4,6-7,9-14,27H,5,8H2,1-2H3,(H,28,29)
InChIKeyKGUZVLVORRVVIQ-UHFFFAOYSA-N
XLogP5.15
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid (CID 150805723) is 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid is CC(C)Oc1cncc(S(=O)(=O)Nc2c(F)cc(Cl)cc2-c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid?
The InChIKey is KGUZVLVORRVVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5S/c1-14(2)32-18-11-19(13-26-12-18)33(30,31)27-23-20(9-17(24)10-21(23)25)16-6-3-15(4-7-16)5-8-22(28)29/h3-4,6-7,9-14,27H,5,8H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid?
3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid has a molecular weight of 492.96 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-chloro-3-fluoro-2-[(5-propan-2-yloxy-3-pyridinyl)sulfonylamino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 150805723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).