3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid

C11H13F3N2O4S — CID 122059447

IUPAC3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4S/c1-16(5-4-10(17)18)7-2-3-9(21(15,19)20)8(6-7)11(12,13)14/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,15,19,20)
InChIKeyXEMBIXLKGIYJLZ-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.26
Rot. Bonds5

About 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid

3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 122059447) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID122059447
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4S/c1-16(5-4-10(17)18)7-2-3-9(21(15,19)20)8(6-7)11(12,13)14/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,15,19,20)
InChIKeyXEMBIXLKGIYJLZ-UHFFFAOYSA-N
XLogP1.26
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid (CID 122059447) is 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid is CN(CCC(=O)O)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is XEMBIXLKGIYJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-16(5-4-10(17)18)7-2-3-9(21(15,19)20)8(6-7)11(12,13)14/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,15,19,20).
What are the key properties of 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid?
3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 326.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 122059447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).