3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid

C22H22ClFN4O4S — CID 154674790

IUPAC3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(-c3cc(F)ccc3C)n2)ccn1
InChIInChI=1S/C22H22ClFN4O4S/c1-3-28(11-9-21(29)30)20-13-16(8-10-25-20)33(31,32)27-19-7-6-18(23)22(26-19)17-12-15(24)5-4-14(17)2/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyWWMGWBSZDJMFAR-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.35
Rot. Bonds9

About 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid

3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid (PubChem CID 154674790) has the molecular formula C22H22ClFN4O4S and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
PubChem CID154674790
Molecular FormulaC22H22ClFN4O4S
Molecular Weight492.96 g/mol
Exact Mass492.10
IUPAC Name3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(-c3cc(F)ccc3C)n2)ccn1
InChIInChI=1S/C22H22ClFN4O4S/c1-3-28(11-9-21(29)30)20-13-16(8-10-25-20)33(31,32)27-19-7-6-18(23)22(26-19)17-12-15(24)5-4-14(17)2/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyWWMGWBSZDJMFAR-UHFFFAOYSA-N
XLogP4.35
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid (CID 154674790) is 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(-c3cc(F)ccc3C)n2)ccn1.
What is the InChIKey of 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
The InChIKey is WWMGWBSZDJMFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4S/c1-3-28(11-9-21(29)30)20-13-16(8-10-25-20)33(31,32)27-19-7-6-18(23)22(26-19)17-12-15(24)5-4-14(17)2/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid has a molecular weight of 492.96 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid is sourced from PubChem (CID 154674790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).