5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid

C16H19NO6S — CID 120690836

IUPAC5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid
SMILESCCCCCS(=O)(=O)CC(=O)Nc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C16H19NO6S/c1-2-3-4-7-24(21,22)10-15(18)17-12-5-6-13-11(8-12)9-14(23-13)16(19)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyNTTOEDZSDRSKRK-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.67
Rot. Bonds8

About 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid

5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid (PubChem CID 120690836) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid
PubChem CID120690836
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid
SMILESCCCCCS(=O)(=O)CC(=O)Nc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C16H19NO6S/c1-2-3-4-7-24(21,22)10-15(18)17-12-5-6-13-11(8-12)9-14(23-13)16(19)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyNTTOEDZSDRSKRK-UHFFFAOYSA-N
XLogP2.67
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.67
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

5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690744
5-(5-methoxypentanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690785
5-(4-propan-2-yloxybutanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690885
N-(5-amino-2-fluorophenyl)-2-pentylsulfonylacetamide
CID 103805299
N-(3-aminophenyl)-2-propylsulfonylacetamide
CID 43444789
5-(4-methoxypentanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690828
5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 107753157
5-[(1-methylsulfonylcyclopentanecarbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690901
N-(5-amino-2-methoxyphenyl)-2-pentylsulfonylacetamide
CID 107751430
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-[(2-cyclopentyloxyacetyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690697

Frequently Asked Questions

What is the IUPAC name of 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid (CID 120690836) is 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid is CCCCCS(=O)(=O)CC(=O)Nc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is NTTOEDZSDRSKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-2-3-4-7-24(21,22)10-15(18)17-12-5-6-13-11(8-12)9-14(23-13)16(19)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid?
5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 120690836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).