[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate

C17H15F3N2O5S — CID 16519183

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H15F3N2O5S/c1-9(16(23)21-13-8-7-11(18)14(19)15(13)20)27-17(24)10-5-3-4-6-12(10)22-28(2,25)26/h3-9,22H,1-2H3,(H,21,23)
InChIKeyMENDBNJJTIJPFE-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.66
Rot. Bonds6

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate (PubChem CID 16519183) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate
PubChem CID16519183
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H15F3N2O5S/c1-9(16(23)21-13-8-7-11(18)14(19)15(13)20)27-17(24)10-5-3-4-6-12(10)22-28(2,25)26/h3-9,22H,1-2H3,(H,21,23)
InChIKeyMENDBNJJTIJPFE-UHFFFAOYSA-N
XLogP2.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate 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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849601
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8658611
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740719
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(methanesulfonamido)benzoate
CID 46646668
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7493005
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42973466
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394955

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate (CID 16519183) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate is CC(OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate?
The InChIKey is MENDBNJJTIJPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-9(16(23)21-13-8-7-11(18)14(19)15(13)20)27-17(24)10-5-3-4-6-12(10)22-28(2,25)26/h3-9,22H,1-2H3,(H,21,23).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate has a molecular weight of 416.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 16519183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).