[7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate

C15H15F3N2O5S — CID 91225075

IUPAC[7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate
SMILESCN1CCN(c2cc(S(=O)(=O)OC(=O)C(F)(F)F)cc3ccoc23)CC1
InChIInChI=1S/C15H15F3N2O5S/c1-19-3-5-20(6-4-19)12-9-11(8-10-2-7-24-13(10)12)26(22,23)25-14(21)15(16,17)18/h2,7-9H,3-6H2,1H3
InChIKeyATSSFNOBLOBMQY-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.98
Rot. Bonds3

About [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate

[7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate (PubChem CID 91225075) has the molecular formula C15H15F3N2O5S and a molecular weight of 392.36 g/mol. Its IUPAC name is [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate
PubChem CID91225075
Molecular FormulaC15H15F3N2O5S
Molecular Weight392.36 g/mol
Exact Mass392.07
IUPAC Name[7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate
SMILESCN1CCN(c2cc(S(=O)(=O)OC(=O)C(F)(F)F)cc3ccoc23)CC1
InChIInChI=1S/C15H15F3N2O5S/c1-19-3-5-20(6-4-19)12-9-11(8-10-2-7-24-13(10)12)26(22,23)25-14(21)15(16,17)18/h2,7-9H,3-6H2,1H3
InChIKeyATSSFNOBLOBMQY-UHFFFAOYSA-N
XLogP1.98
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate (CID 91225075) is [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate is CN1CCN(c2cc(S(=O)(=O)OC(=O)C(F)(F)F)cc3ccoc23)CC1.
What is the InChIKey of [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate?
The InChIKey is ATSSFNOBLOBMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5S/c1-19-3-5-20(6-4-19)12-9-11(8-10-2-7-24-13(10)12)26(22,23)25-14(21)15(16,17)18/h2,7-9H,3-6H2,1H3.
What are the key properties of [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate?
[7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate has a molecular weight of 392.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91225075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).