[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate

C19H19F3N2O5S — CID 46812038

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate
SMILESCC(OC(=O)CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O5S/c1-12(18(26)24-15-7-5-14(6-8-15)19(20,21)22)29-17(25)11-4-13-2-9-16(10-3-13)30(23,27)28/h2-3,5-10,12H,4,11H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyMTFWEGXGOOOBGC-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.86
Rot. Bonds7

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate (PubChem CID 46812038) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate
PubChem CID46812038
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate
SMILESCC(OC(=O)CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O5S/c1-12(18(26)24-15-7-5-14(6-8-15)19(20,21)22)29-17(25)11-4-13-2-9-16(10-3-13)30(23,27)28/h2-3,5-10,12H,4,11H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyMTFWEGXGOOOBGC-UHFFFAOYSA-N
XLogP2.86
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate with MolForge

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Related Compounds

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate
CID 46812039
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
CID 55359259
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methoxyacetate
CID 42970369
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(4-sulfamoylphenyl)propanamide
CID 16526072
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
CID 7950830
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8552348
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate (CID 46812038) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate is CC(OC(=O)CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate?
The InChIKey is MTFWEGXGOOOBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-12(18(26)24-15-7-5-14(6-8-15)19(20,21)22)29-17(25)11-4-13-2-9-16(10-3-13)30(23,27)28/h2-3,5-10,12H,4,11H2,1H3,(H,24,26)(H2,23,27,28).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate has a molecular weight of 444.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate is sourced from PubChem (CID 46812038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).