methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate

C15H12F3NO7S — CID 42976882

IUPACmethyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)o1
InChIInChI=1S/C15H12F3NO7S/c1-24-15(21)10-4-2-8(26-10)7-25-12(20)6-19-27(22,23)11-5-3-9(16)13(17)14(11)18/h2-5,19H,6-7H2,1H3
InChIKeyKEUBSVRYKHTQLA-UHFFFAOYSA-N
MW407.32 g/mol
LogP1.51
Rot. Bonds7

About methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate

methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate (PubChem CID 42976882) has the molecular formula C15H12F3NO7S and a molecular weight of 407.32 g/mol. Its IUPAC name is methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate
PubChem CID42976882
Molecular FormulaC15H12F3NO7S
Molecular Weight407.32 g/mol
Exact Mass407.03
IUPAC Namemethyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)o1
InChIInChI=1S/C15H12F3NO7S/c1-24-15(21)10-4-2-8(26-10)7-25-12(20)6-19-27(22,23)11-5-3-9(16)13(17)14(11)18/h2-5,19H,6-7H2,1H3
InChIKeyKEUBSVRYKHTQLA-UHFFFAOYSA-N
XLogP1.51
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate (CID 42976882) is methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)o1.
What is the InChIKey of methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate?
The InChIKey is KEUBSVRYKHTQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO7S/c1-24-15(21)10-4-2-8(26-10)7-25-12(20)6-19-27(22,23)11-5-3-9(16)13(17)14(11)18/h2-5,19H,6-7H2,1H3.
What are the key properties of methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate has a molecular weight of 407.32 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(2,3,4-trifluorophenyl)sulfonylamino]acetyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 42976882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).