2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid

C11H12F3NO4S — CID 66269364

IUPAC2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)S(=O)(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H12F3NO4S/c1-6(2)20(18,19)15-9-4-3-7(11(12,13)14)5-8(9)10(16)17/h3-6,15H,1-2H3,(H,16,17)
InChIKeyPHBZRDNNCMWTGN-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.55
Rot. Bonds4

About 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid

2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 66269364) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID66269364
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)S(=O)(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H12F3NO4S/c1-6(2)20(18,19)15-9-4-3-7(11(12,13)14)5-8(9)10(16)17/h3-6,15H,1-2H3,(H,16,17)
InChIKeyPHBZRDNNCMWTGN-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(propan-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 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid (CID 66269364) is 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid is CC(C)S(=O)(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is PHBZRDNNCMWTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-6(2)20(18,19)15-9-4-3-7(11(12,13)14)5-8(9)10(16)17/h3-6,15H,1-2H3,(H,16,17).
What are the key properties of 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid?
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 311.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66269364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).