2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

C22H24FNO7S — CID 142778342

IUPAC2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(O)CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC(C)C)S(C)(=O)=O
InChIInChI=1S/C22H24FNO7S/c1-12(2)30-19-9-16-18(10-17(19)24(11-13(3)25)32(4,28)29)31-21(20(16)22(26)27)14-5-7-15(23)8-6-14/h5-10,12-13,25H,11H2,1-4H3,(H,26,27)
InChIKeyPFVOZRWVBUJPFZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.87
Rot. Bonds8

About 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (PubChem CID 142778342) has the molecular formula C22H24FNO7S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
PubChem CID142778342
Molecular FormulaC22H24FNO7S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(O)CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC(C)C)S(C)(=O)=O
InChIInChI=1S/C22H24FNO7S/c1-12(2)30-19-9-16-18(10-17(19)24(11-13(3)25)32(4,28)29)31-21(20(16)22(26)27)14-5-7-15(23)8-6-14/h5-10,12-13,25H,11H2,1-4H3,(H,26,27)
InChIKeyPFVOZRWVBUJPFZ-UHFFFAOYSA-N
XLogP3.87
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773584
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142778359
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773499
2-(4-fluorophenyl)-5-propan-2-yloxy-6-pyridin-3-yl-1-benzofuran-3-carboxylic acid
CID 142773646
methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 67210939
6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773432

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (CID 142778342) is 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is CC(O)CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The InChIKey is PFVOZRWVBUJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO7S/c1-12(2)30-19-9-16-18(10-17(19)24(11-13(3)25)32(4,28)29)31-21(20(16)22(26)27)14-5-7-15(23)8-6-14/h5-10,12-13,25H,11H2,1-4H3,(H,26,27).
What are the key properties of 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142778342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).