6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

C22H22FNO6S — CID 142773432

IUPAC6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C22H22FNO6S/c1-12(2)29-18-10-16-17(11-19(18)31(27,28)24-15-4-3-5-15)30-21(20(16)22(25)26)13-6-8-14(23)9-7-13/h6-12,15,24H,3-5H2,1-2H3,(H,25,26)
InChIKeyUGVACNBAWANIPG-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.56
Rot. Bonds7

About 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (PubChem CID 142773432) has the molecular formula C22H22FNO6S and a molecular weight of 447.48 g/mol. Its IUPAC name is 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
PubChem CID142773432
Molecular FormulaC22H22FNO6S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C22H22FNO6S/c1-12(2)29-18-10-16-17(11-19(18)31(27,28)24-15-4-3-5-15)30-21(20(16)22(25)26)13-6-8-14(23)9-7-13/h6-12,15,24H,3-5H2,1-2H3,(H,25,26)
InChIKeyUGVACNBAWANIPG-UHFFFAOYSA-N
XLogP4.56
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
2-(4-fluorophenyl)-6-(3-hydroxypiperidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773533
2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773650
5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
CID 142773433
2-(4-fluorophenyl)-5-propan-2-yloxy-6-pyridin-3-yl-1-benzofuran-3-carboxylic acid
CID 142773646
2-(4-fluorophenyl)-6-(1,3-oxazol-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773595
methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 67210939
2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773584
6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142778359
2-(4-fluorophenyl)-6-hydroxy-5-propan-2-yloxy-1-benzofuran-3-carbaldehyde
CID 130469029

Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (CID 142773432) is 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is CC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The InChIKey is UGVACNBAWANIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO6S/c1-12(2)29-18-10-16-17(11-19(18)31(27,28)24-15-4-3-5-15)30-21(20(16)22(25)26)13-6-8-14(23)9-7-13/h6-12,15,24H,3-5H2,1-2H3,(H,25,26).
What are the key properties of 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid has a molecular weight of 447.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).