methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

C20H20FNO6S — CID 67210939

IUPACmethyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(OC(C)C)cc12
InChIInChI=1S/C20H20FNO6S/c1-11(2)27-17-9-14-16(10-15(17)22-29(4,24)25)28-19(18(14)20(23)26-3)12-5-7-13(21)8-6-12/h5-11,22H,1-4H3
InChIKeyGEZMDHXQNAAWMU-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.18
Rot. Bonds6

About methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 67210939) has the molecular formula C20H20FNO6S and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
PubChem CID67210939
Molecular FormulaC20H20FNO6S
Molecular Weight421.45 g/mol
Exact Mass421.10
IUPAC Namemethyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(OC(C)C)cc12
InChIInChI=1S/C20H20FNO6S/c1-11(2)27-17-9-14-16(10-15(17)22-29(4,24)25)28-19(18(14)20(23)26-3)12-5-7-13(21)8-6-12/h5-11,22H,1-4H3
InChIKeyGEZMDHXQNAAWMU-UHFFFAOYSA-N
XLogP4.18
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87539422
methyl 2-(4-fluorophenyl)-5-propan-2-yl-1-benzofuran-3-carboxylate
CID 150397518
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
methyl 2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 68679956
6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773432
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 67210939) is methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(OC(C)C)cc12.
What is the InChIKey of methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The InChIKey is GEZMDHXQNAAWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO6S/c1-11(2)27-17-9-14-16(10-15(17)22-29(4,24)25)28-19(18(14)20(23)26-3)12-5-7-13(21)8-6-12/h5-11,22H,1-4H3.
What are the key properties of methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 67210939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).