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

C19H17F3N2O4S — CID 11546375

IUPAC7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(N2CCNCC2)c2oc(-c3ccccc3C(F)(F)F)cc2c1
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)15-4-2-1-3-14(15)17-10-12-9-13(29(25,26)27)11-16(18(12)28-17)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,25,26,27)
InChIKeyKIQAWZZURIHJHZ-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.77
Rot. Bonds3

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

7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid (PubChem CID 11546375) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid.

Molecular Properties

Compound Name7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid
PubChem CID11546375
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(N2CCNCC2)c2oc(-c3ccccc3C(F)(F)F)cc2c1
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)15-4-2-1-3-14(15)17-10-12-9-13(29(25,26)27)11-16(18(12)28-17)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,25,26,27)
InChIKeyKIQAWZZURIHJHZ-UHFFFAOYSA-N
XLogP3.77
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid?
The IUPAC name of 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid (CID 11546375) is 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid.
What is the SMILES notation for 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid?
The canonical SMILES for 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid is O=S(=O)(O)c1cc(N2CCNCC2)c2oc(-c3ccccc3C(F)(F)F)cc2c1.
What is the InChIKey of 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid?
The InChIKey is KIQAWZZURIHJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c20-19(21,22)15-4-2-1-3-14(15)17-10-12-9-13(29(25,26)27)11-16(18(12)28-17)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,25,26,27).
What are the key properties of 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid?
7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid has a molecular weight of 426.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]-1-benzofuran-5-sulfonic acid is sourced from PubChem (CID 11546375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).