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

C14H17NO5S — CID 103242072

IUPAC2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCS(=O)(=O)CCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H17NO5S/c1-21(18,19)8-4-7-15-9-12-13(14(16)17)10-5-2-3-6-11(10)20-12/h2-3,5-6,15H,4,7-9H2,1H3,(H,16,17)
InChIKeyDOWFMOADBXBVEU-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.66
Rot. Bonds7

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

2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103242072) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103242072
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCS(=O)(=O)CCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H17NO5S/c1-21(18,19)8-4-7-15-9-12-13(14(16)17)10-5-2-3-6-11(10)20-12/h2-3,5-6,15H,4,7-9H2,1H3,(H,16,17)
InChIKeyDOWFMOADBXBVEU-UHFFFAOYSA-N
XLogP1.66
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.66
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

2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 106222662
2-[[3-(2-hydroxyethoxy)propylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106305518
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106238438

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103242072) is 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid is CS(=O)(=O)CCCNCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is DOWFMOADBXBVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-21(18,19)8-4-7-15-9-12-13(14(16)17)10-5-2-3-6-11(10)20-12/h2-3,5-6,15H,4,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103242072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).