2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

C22H18F3NO5S — CID 11431224

IUPAC2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H18F3NO5S/c23-22(24,25)17-8-11-20(31-14-21(27)28)19(12-17)16-6-9-18(10-7-16)32(29,30)26-13-15-4-2-1-3-5-15/h1-12,26H,13-14H2,(H,27,28)
InChIKeyPRKBZOPLGFNBAV-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.31
Rot. Bonds8

About 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11431224) has the molecular formula C22H18F3NO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11431224
Molecular FormulaC22H18F3NO5S
Molecular Weight465.45 g/mol
Exact Mass465.09
IUPAC Name2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H18F3NO5S/c23-22(24,25)17-8-11-20(31-14-21(27)28)19(12-17)16-6-9-18(10-7-16)32(29,30)26-13-15-4-2-1-3-5-15/h1-12,26H,13-14H2,(H,27,28)
InChIKeyPRKBZOPLGFNBAV-UHFFFAOYSA-N
XLogP4.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid 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-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 11431224) is 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is PRKBZOPLGFNBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S/c23-22(24,25)17-8-11-20(31-14-21(27)28)19(12-17)16-6-9-18(10-7-16)32(29,30)26-13-15-4-2-1-3-5-15/h1-12,26H,13-14H2,(H,27,28).
What are the key properties of 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 465.45 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11431224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).