3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid

C14H11F3N2O4S — CID 4849985

IUPAC3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NNc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O4S/c15-14(16,17)11-6-1-2-7-12(11)18-19-24(22,23)10-5-3-4-9(8-10)13(20)21/h1-8,18-19H,(H,20,21)
InChIKeyGMUMAVCSIIJVJM-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.71
Rot. Bonds5

About 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid

3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid (PubChem CID 4849985) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid
PubChem CID4849985
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NNc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O4S/c15-14(16,17)11-6-1-2-7-12(11)18-19-24(22,23)10-5-3-4-9(8-10)13(20)21/h1-8,18-19H,(H,20,21)
InChIKeyGMUMAVCSIIJVJM-UHFFFAOYSA-N
XLogP2.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid (CID 4849985) is 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NNc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid?
The InChIKey is GMUMAVCSIIJVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c15-14(16,17)11-6-1-2-7-12(11)18-19-24(22,23)10-5-3-4-9(8-10)13(20)21/h1-8,18-19H,(H,20,21).
What are the key properties of 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid?
3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid has a molecular weight of 360.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)anilino]sulfamoyl]benzoic acid is sourced from PubChem (CID 4849985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).