[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate

C21H20F4N2O5S — CID 122499604

IUPAC[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H20F4N2O5S/c1-4-27(5-2)15-11-16-14(10-17(15)32-33(29,30)21(23,24)25)18(20(28)26-3)19(31-16)12-6-8-13(22)9-7-12/h6-11H,4-5H2,1-3H3,(H,26,28)
InChIKeyXWLXFRABMRBMSX-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.67
Rot. Bonds7

About [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate

[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate (PubChem CID 122499604) has the molecular formula C21H20F4N2O5S and a molecular weight of 488.46 g/mol. Its IUPAC name is [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
PubChem CID122499604
Molecular FormulaC21H20F4N2O5S
Molecular Weight488.46 g/mol
Exact Mass488.10
IUPAC Name[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H20F4N2O5S/c1-4-27(5-2)15-11-16-14(10-17(15)32-33(29,30)21(23,24)25)18(20(28)26-3)19(31-16)12-6-8-13(22)9-7-12/h6-11H,4-5H2,1-3H3,(H,26,28)
InChIKeyXWLXFRABMRBMSX-UHFFFAOYSA-N
XLogP4.67
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[6-[bis(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 59275442
[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87539422
[2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87801579
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 87311393
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 118684753
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
[9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate
CID 162567959
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate (CID 122499604) is [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate is CCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The InChIKey is XWLXFRABMRBMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O5S/c1-4-27(5-2)15-11-16-14(10-17(15)32-33(29,30)21(23,24)25)18(20(28)26-3)19(31-16)12-6-8-13(22)9-7-12/h6-11H,4-5H2,1-3H3,(H,26,28).
What are the key properties of [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate has a molecular weight of 488.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122499604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).