3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid

C11H8F3N3O4S — CID 136545520

IUPAC3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ncc[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O4S/c12-11(13,14)7-3-6(9(18)19)4-8(5-7)17-22(20,21)10-15-1-2-16-10/h1-5,17H,(H,15,16)(H,18,19)
InChIKeyXCTAULIBOCMUDN-UHFFFAOYSA-N
MW335.26 g/mol
LogP1.93
Rot. Bonds4

About 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid

3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 136545520) has the molecular formula C11H8F3N3O4S and a molecular weight of 335.26 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID136545520
Molecular FormulaC11H8F3N3O4S
Molecular Weight335.26 g/mol
Exact Mass335.02
IUPAC Name3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ncc[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O4S/c12-11(13,14)7-3-6(9(18)19)4-8(5-7)17-22(20,21)10-15-1-2-16-10/h1-5,17H,(H,15,16)(H,18,19)
InChIKeyXCTAULIBOCMUDN-UHFFFAOYSA-N
XLogP1.93
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic 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 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid (CID 136545520) is 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2ncc[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is XCTAULIBOCMUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O4S/c12-11(13,14)7-3-6(9(18)19)4-8(5-7)17-22(20,21)10-15-1-2-16-10/h1-5,17H,(H,15,16)(H,18,19).
What are the key properties of 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid?
3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 335.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 136545520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).