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

C21H14ClF3NO4S- — CID 2389219

IUPAC5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate
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)/p-1
InChIKeyXOROSUTXJXIDKX-UHFFFAOYSA-M
MW468.86 g/mol
LogP4.12
Rot. Bonds6

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

5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate (PubChem CID 2389219) has the molecular formula C21H14ClF3NO4S- and a molecular weight of 468.86 g/mol. Its IUPAC name is 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate
PubChem CID2389219
Molecular FormulaC21H14ClF3NO4S-
Molecular Weight468.86 g/mol
Exact Mass468.03
IUPAC Name5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate
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)/p-1
InChIKeyXOROSUTXJXIDKX-UHFFFAOYSA-M
XLogP4.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate 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-chlorobenzoate?
The IUPAC name of 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate (CID 2389219) is 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate 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-chlorobenzoate?
The InChIKey is XOROSUTXJXIDKX-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate?
5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate has a molecular weight of 468.86 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 2389219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).