3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid

C13H15NO5S — CID 103240227

IUPAC3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCS(=O)(=O)CCNCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C13H15NO5S/c1-20(17,18)7-6-14-8-10-9-4-2-3-5-11(9)19-12(10)13(15)16/h2-5,14H,6-8H2,1H3,(H,15,16)
InChIKeyQVDNHIACINGOFR-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.27
Rot. Bonds6

About 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid

3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103240227) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103240227
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCS(=O)(=O)CCNCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C13H15NO5S/c1-20(17,18)7-6-14-8-10-9-4-2-3-5-11(9)19-12(10)13(15)16/h2-5,14H,6-8H2,1H3,(H,15,16)
InChIKeyQVDNHIACINGOFR-UHFFFAOYSA-N
XLogP1.27
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429965
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103240227) is 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid is CS(=O)(=O)CCNCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is QVDNHIACINGOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-20(17,18)7-6-14-8-10-9-4-2-3-5-11(9)19-12(10)13(15)16/h2-5,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103240227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).