[2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate

C19H17F3N2O4S — CID 87893881

IUPAC[2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate
SMILESO=S(=O)(Oc1ccccc1C(F)(F)F)c1cc(N2CCNCC2)c2occc2c1
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)15-3-1-2-4-17(15)28-29(25,26)14-11-13-5-10-27-18(13)16(12-14)24-8-6-23-7-9-24/h1-5,10-12,23H,6-9H2
InChIKeyOTMFHNNJIVPSGR-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.63
Rot. Bonds4

About [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate

[2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate (PubChem CID 87893881) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate
PubChem CID87893881
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name[2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate
SMILESO=S(=O)(Oc1ccccc1C(F)(F)F)c1cc(N2CCNCC2)c2occc2c1
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)15-3-1-2-4-17(15)28-29(25,26)14-11-13-5-10-27-18(13)16(12-14)24-8-6-23-7-9-24/h1-5,10-12,23H,6-9H2
InChIKeyOTMFHNNJIVPSGR-UHFFFAOYSA-N
XLogP3.63
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate (CID 87893881) is [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate is O=S(=O)(Oc1ccccc1C(F)(F)F)c1cc(N2CCNCC2)c2occc2c1.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate?
The InChIKey is OTMFHNNJIVPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c20-19(21,22)15-3-1-2-4-17(15)28-29(25,26)14-11-13-5-10-27-18(13)16(12-14)24-8-6-23-7-9-24/h1-5,10-12,23H,6-9H2.
What are the key properties of [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate?
[2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate has a molecular weight of 426.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 7-piperazin-1-yl-1-benzofuran-5-sulfonate is sourced from PubChem (CID 87893881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).