2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid

C13H15NO5S — CID 61454837

IUPAC2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid
SMILESCC(NS(=O)(=O)C(C)C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C13H15NO5S/c1-8(14-20(17,18)9(2)13(15)16)12-7-10-5-3-4-6-11(10)19-12/h3-9,14H,1-2H3,(H,15,16)
InChIKeyVOMFIYXXIUCSSW-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.89
Rot. Bonds5

About 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid

2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid (PubChem CID 61454837) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid
PubChem CID61454837
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid
SMILESCC(NS(=O)(=O)C(C)C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C13H15NO5S/c1-8(14-20(17,18)9(2)13(15)16)12-7-10-5-3-4-6-11(10)19-12/h3-9,14H,1-2H3,(H,15,16)
InChIKeyVOMFIYXXIUCSSW-UHFFFAOYSA-N
XLogP1.89
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methylsulfonylacetamide
CID 95134527
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-chlorobenzenesulfonamide
CID 9189709
N-[1-(1-benzofuran-2-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 46489933
2-[1-(1-benzofuran-2-yl)ethylamino]-N-tert-butylpropanamide
CID 115574060
1-(1-benzofuran-2-yl)ethanesulfonic acid
CID 87653215
3-(benzenesulfonyl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]propanamide
CID 9366803
3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide
CID 86916872
ethyl 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]sulfamoyl]benzoate
CID 9189690
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119272375
3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 64894336

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid?
The IUPAC name of 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid (CID 61454837) is 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid is CC(NS(=O)(=O)C(C)C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid?
The InChIKey is VOMFIYXXIUCSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8(14-20(17,18)9(2)13(15)16)12-7-10-5-3-4-6-11(10)19-12/h3-9,14H,1-2H3,(H,15,16).
What are the key properties of 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid?
2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 61454837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).