3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid

C26H22F2N2O6S — CID 130455128

IUPAC3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid
SMILESCCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2c(F)c1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H22F2N2O6S/c1-3-11-37(34,35)30-18-13-19-21(23(28)20(18)15-5-4-6-16(12-15)26(32)33)22(25(31)29-2)24(36-19)14-7-9-17(27)10-8-14/h4-10,12-13,30H,3,11H2,1-2H3,(H,29,31)(H,32,33)
InChIKeySKMXEIGSPKNZPC-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.25
Rot. Bonds8

About 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid

3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid (PubChem CID 130455128) has the molecular formula C26H22F2N2O6S and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid
PubChem CID130455128
Molecular FormulaC26H22F2N2O6S
Molecular Weight528.53 g/mol
Exact Mass528.12
IUPAC Name3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid
SMILESCCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2c(F)c1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H22F2N2O6S/c1-3-11-37(34,35)30-18-13-19-21(23(28)20(18)15-5-4-6-16(12-15)26(32)33)22(25(31)29-2)24(36-19)14-7-9-17(27)10-8-14/h4-10,12-13,30H,3,11H2,1-2H3,(H,29,31)(H,32,33)
InChIKeySKMXEIGSPKNZPC-UHFFFAOYSA-N
XLogP5.25
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide
CID 155099735
[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 118684753
6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160
2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
CID 71138955
6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71138702
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide
CID 85470189
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977
6-(ethylsulfonylamino)-5-[3-(4-fluoro-1-benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67393525
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71138953
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid (CID 130455128) is 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid is CCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2c(F)c1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid?
The InChIKey is SKMXEIGSPKNZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O6S/c1-3-11-37(34,35)30-18-13-19-21(23(28)20(18)15-5-4-6-16(12-15)26(32)33)22(25(31)29-2)24(36-19)14-7-9-17(27)10-8-14/h4-10,12-13,30H,3,11H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid?
3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid has a molecular weight of 528.53 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 130455128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).