5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid

C21H20FNO6S — CID 142773433

IUPAC5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
SMILESCS(=O)(=O)CNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OCC1CC1
InChIInChI=1S/C21H20FNO6S/c1-30(26,27)11-23-16-9-17-15(8-18(16)28-10-12-2-3-12)19(21(24)25)20(29-17)13-4-6-14(22)7-5-13/h4-9,12,23H,2-3,10-11H2,1H3,(H,24,25)
InChIKeyHCNOJPZOURXIEB-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.14
Rot. Bonds8

About 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid

5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid (PubChem CID 142773433) has the molecular formula C21H20FNO6S and a molecular weight of 433.46 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
PubChem CID142773433
Molecular FormulaC21H20FNO6S
Molecular Weight433.46 g/mol
Exact Mass433.10
IUPAC Name5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
SMILESCS(=O)(=O)CNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OCC1CC1
InChIInChI=1S/C21H20FNO6S/c1-30(26,27)11-23-16-9-17-15(8-18(16)28-10-12-2-3-12)19(21(24)25)20(29-17)13-4-6-14(22)7-5-13/h4-9,12,23H,2-3,10-11H2,1H3,(H,24,25)
InChIKeyHCNOJPZOURXIEB-UHFFFAOYSA-N
XLogP4.14
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
CID 142778325
6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142778359
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773432
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid
CID 142773423
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
5-fluoro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773376

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid (CID 142773433) is 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid is CS(=O)(=O)CNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OCC1CC1.
What is the InChIKey of 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid?
The InChIKey is HCNOJPZOURXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO6S/c1-30(26,27)11-23-16-9-17-15(8-18(16)28-10-12-2-3-12)19(21(24)25)20(29-17)13-4-6-14(22)7-5-13/h4-9,12,23H,2-3,10-11H2,1H3,(H,24,25).
What are the key properties of 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid?
5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).