3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid

C17H17NO5S — CID 166222433

IUPAC3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Nc2cccc3c2CCO3)cc1
InChIInChI=1S/C17H17NO5S/c19-17(20)9-6-12-4-7-13(8-5-12)24(21,22)18-15-2-1-3-16-14(15)10-11-23-16/h1-5,7-8,18H,6,9-11H2,(H,19,20)
InChIKeyDJZIJESKAVMRHI-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.44
Rot. Bonds6

About 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid

3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid (PubChem CID 166222433) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid
PubChem CID166222433
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Nc2cccc3c2CCO3)cc1
InChIInChI=1S/C17H17NO5S/c19-17(20)9-6-12-4-7-13(8-5-12)24(21,22)18-15-2-1-3-16-14(15)10-11-23-16/h1-5,7-8,18H,6,9-11H2,(H,19,20)
InChIKeyDJZIJESKAVMRHI-UHFFFAOYSA-N
XLogP2.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid
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3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
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3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
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oxane;3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid (CID 166222433) is 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)Nc2cccc3c2CCO3)cc1.
What is the InChIKey of 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid?
The InChIKey is DJZIJESKAVMRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-17(20)9-6-12-4-7-13(8-5-12)24(21,22)18-15-2-1-3-16-14(15)10-11-23-16/h1-5,7-8,18H,6,9-11H2,(H,19,20).
What are the key properties of 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid?
3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid is sourced from PubChem (CID 166222433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).