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

C18H14F4N2O6S2 — CID 87801579

IUPAC[2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)=O)c(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C18H14F4N2O6S2/c1-23-17(25)15-11-7-14(30-32(27,28)18(20,21)22)12(24-31(2)26)8-13(11)29-16(15)9-3-5-10(19)6-4-9/h3-8,24H,1-2H3,(H,23,25)
InChIKeyRIQYQVXALYDRFA-UHFFFAOYSA-N
MW494.44 g/mol
LogP3.53
Rot. Bonds6

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

[2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate (PubChem CID 87801579) has the molecular formula C18H14F4N2O6S2 and a molecular weight of 494.44 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
PubChem CID87801579
Molecular FormulaC18H14F4N2O6S2
Molecular Weight494.44 g/mol
Exact Mass494.02
IUPAC Name[2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)=O)c(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C18H14F4N2O6S2/c1-23-17(25)15-11-7-14(30-32(27,28)18(20,21)22)12(24-31(2)26)8-13(11)29-16(15)9-3-5-10(19)6-4-9/h3-8,24H,1-2H3,(H,23,25)
InChIKeyRIQYQVXALYDRFA-UHFFFAOYSA-N
XLogP3.53
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
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

[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87539422
[6-[bis(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 59275442
[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 122499604
[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 87311393
[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 118684753
[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
CID 144679662
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate (CID 87801579) is [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)=O)c(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The InChIKey is RIQYQVXALYDRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O6S2/c1-23-17(25)15-11-7-14(30-32(27,28)18(20,21)22)12(24-31(2)26)8-13(11)29-16(15)9-3-5-10(19)6-4-9/h3-8,24H,1-2H3,(H,23,25).
What are the key properties of [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
[2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate has a molecular weight of 494.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87801579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).