5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid

C21H15ClF3NO4S — CID 2389220

IUPAC5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C21H15ClF3NO4S/c22-19-10-9-17(12-18(19)20(27)28)31(29,30)26(13-14-5-2-1-3-6-14)16-8-4-7-15(11-16)21(23,24)25/h1-12H,13H2,(H,27,28)
InChIKeyXOROSUTXJXIDKX-UHFFFAOYSA-N
MW469.87 g/mol
LogP5.45
Rot. Bonds6

About 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid

5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid (PubChem CID 2389220) has the molecular formula C21H15ClF3NO4S and a molecular weight of 469.87 g/mol. Its IUPAC name is 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid
PubChem CID2389220
Molecular FormulaC21H15ClF3NO4S
Molecular Weight469.87 g/mol
Exact Mass469.04
IUPAC Name5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C21H15ClF3NO4S/c22-19-10-9-17(12-18(19)20(27)28)31(29,30)26(13-14-5-2-1-3-6-14)16-8-4-7-15(11-16)21(23,24)25/h1-12H,13H2,(H,27,28)
InChIKeyXOROSUTXJXIDKX-UHFFFAOYSA-N
XLogP5.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic 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 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid (CID 2389220) is 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid?
The InChIKey is XOROSUTXJXIDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO4S/c22-19-10-9-17(12-18(19)20(27)28)31(29,30)26(13-14-5-2-1-3-6-14)16-8-4-7-15(11-16)21(23,24)25/h1-12H,13H2,(H,27,28).
What are the key properties of 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid?
5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid has a molecular weight of 469.87 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 2389220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).