3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid

C22H25N3O6S — CID 155233708

IUPAC3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid
SMILESCN1CCC(Oc2ncccc2NS(=O)(=O)c2ccc3cc(CCC(=O)O)oc3c2)CC1
InChIInChI=1S/C22H25N3O6S/c1-25-11-8-16(9-12-25)31-22-19(3-2-10-23-22)24-32(28,29)18-6-4-15-13-17(5-7-21(26)27)30-20(15)14-18/h2-4,6,10,13-14,16,24H,5,7-9,11-12H2,1H3,(H,26,27)
InChIKeyJLUIKDSNWRCHGI-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.12
Rot. Bonds8

About 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid

3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid (PubChem CID 155233708) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid
PubChem CID155233708
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid
SMILESCN1CCC(Oc2ncccc2NS(=O)(=O)c2ccc3cc(CCC(=O)O)oc3c2)CC1
InChIInChI=1S/C22H25N3O6S/c1-25-11-8-16(9-12-25)31-22-19(3-2-10-23-22)24-32(28,29)18-6-4-15-13-17(5-7-21(26)27)30-20(15)14-18/h2-4,6,10,13-14,16,24H,5,7-9,11-12H2,1H3,(H,26,27)
InChIKeyJLUIKDSNWRCHGI-UHFFFAOYSA-N
XLogP3.12
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid?
The IUPAC name of 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid (CID 155233708) is 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid is CN1CCC(Oc2ncccc2NS(=O)(=O)c2ccc3cc(CCC(=O)O)oc3c2)CC1.
What is the InChIKey of 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid?
The InChIKey is JLUIKDSNWRCHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-25-11-8-16(9-12-25)31-22-19(3-2-10-23-22)24-32(28,29)18-6-4-15-13-17(5-7-21(26)27)30-20(15)14-18/h2-4,6,10,13-14,16,24H,5,7-9,11-12H2,1H3,(H,26,27).
What are the key properties of 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid?
3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid has a molecular weight of 459.52 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid is sourced from PubChem (CID 155233708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).