5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid

C28H24FN3O6S — CID 142778325

IUPAC5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
SMILESCS(=O)(=O)CNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OCc1nccn1Cc1ccccc1
InChIInChI=1S/C28H24FN3O6S/c1-39(35,36)17-31-22-14-23-21(26(28(33)34)27(38-23)19-7-9-20(29)10-8-19)13-24(22)37-16-25-30-11-12-32(25)15-18-5-3-2-4-6-18/h2-14,31H,15-17H2,1H3,(H,33,34)
InChIKeyVRKJCRKARIFHCS-UHFFFAOYSA-N
MW549.58 g/mol
LogP5.17
Rot. Bonds10

About 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid

5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid (PubChem CID 142778325) has the molecular formula C28H24FN3O6S and a molecular weight of 549.58 g/mol. Its IUPAC name is 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
PubChem CID142778325
Molecular FormulaC28H24FN3O6S
Molecular Weight549.58 g/mol
Exact Mass549.14
IUPAC Name5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
SMILESCS(=O)(=O)CNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OCc1nccn1Cc1ccccc1
InChIInChI=1S/C28H24FN3O6S/c1-39(35,36)17-31-22-14-23-21(26(28(33)34)27(38-23)19-7-9-20(29)10-8-19)13-24(22)37-16-25-30-11-12-32(25)15-18-5-3-2-4-6-18/h2-14,31H,15-17H2,1H3,(H,33,34)
InChIKeyVRKJCRKARIFHCS-UHFFFAOYSA-N
XLogP5.17
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[(1-benzylimidazol-2-yl)methoxy]-5-(4-fluorophenyl)phenyl]morpholine
CID 141091848
2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid
CID 123970193
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
2-(4-fluorophenyl)-6-(1H-imidazol-2-yl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142773481
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
methyl 2-(4-fluorophenyl)-5-phenylmethoxyfuro[2,3-c]pyridine-3-carboxylate
CID 67217578
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 67210939
2-(4-fluorophenyl)-5-propan-2-yloxy-6-pyridin-3-yl-1-benzofuran-3-carboxylic acid
CID 142773646
6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773432
2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid
CID 142773423

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid (CID 142778325) is 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid is CS(=O)(=O)CNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OCc1nccn1Cc1ccccc1.
What is the InChIKey of 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid?
The InChIKey is VRKJCRKARIFHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O6S/c1-39(35,36)17-31-22-14-23-21(26(28(33)34)27(38-23)19-7-9-20(29)10-8-19)13-24(22)37-16-25-30-11-12-32(25)15-18-5-3-2-4-6-18/h2-14,31H,15-17H2,1H3,(H,33,34).
What are the key properties of 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid?
5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid has a molecular weight of 549.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142778325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).