[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate

C16H12Cl3FN2O5S — CID 46793128

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESCC(OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3FN2O5S/c1-7(15(23)22-14-6-11(18)10(17)5-12(14)19)27-16(24)9-4-8(28(21,25)26)2-3-13(9)20/h2-7H,1H3,(H,22,23)(H2,21,25,26)
InChIKeySIIQHZFIMMAKEC-UHFFFAOYSA-N
MW469.71 g/mol
LogP3.62
Rot. Bonds5

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 46793128) has the molecular formula C16H12Cl3FN2O5S and a molecular weight of 469.71 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID46793128
Molecular FormulaC16H12Cl3FN2O5S
Molecular Weight469.71 g/mol
Exact Mass467.95
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESCC(OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3FN2O5S/c1-7(15(23)22-14-6-11(18)10(17)5-12(14)19)27-16(24)9-4-8(28(21,25)26)2-3-13(9)20/h2-7H,1H3,(H,22,23)(H2,21,25,26)
InChIKeySIIQHZFIMMAKEC-UHFFFAOYSA-N
XLogP3.62
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984811
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46625044
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942966
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942932
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 3501692
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793116

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 46793128) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate is CC(OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is SIIQHZFIMMAKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3FN2O5S/c1-7(15(23)22-14-6-11(18)10(17)5-12(14)19)27-16(24)9-4-8(28(21,25)26)2-3-13(9)20/h2-7H,1H3,(H,22,23)(H2,21,25,26).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 469.71 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 46793128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).