[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate

C20H19F3N2O5S — CID 46679283

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OC(C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H19F3N2O5S/c1-10-3-6-13(31(28,29)25-12-4-5-12)9-14(10)20(27)30-11(2)19(26)24-16-8-7-15(21)17(22)18(16)23/h3,6-9,11-12,25H,4-5H2,1-2H3,(H,24,26)
InChIKeyICWRTAHDDJWXTN-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.04
Rot. Bonds7

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate (PubChem CID 46679283) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
PubChem CID46679283
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OC(C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H19F3N2O5S/c1-10-3-6-13(31(28,29)25-12-4-5-12)9-14(10)20(27)30-11(2)19(26)24-16-8-7-15(21)17(22)18(16)23/h3,6-9,11-12,25H,4-5H2,1-2H3,(H,24,26)
InChIKeyICWRTAHDDJWXTN-UHFFFAOYSA-N
XLogP3.04
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.04
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] 5-(cyclopropylsulfamoyl)-2-methylbenzoate 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

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849601
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490112
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46457201
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577906
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104177
5-(cyclopropylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 51233854
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 46624286
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate
CID 16519183
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490199
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568137
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate (CID 46679283) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OC(C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The InChIKey is ICWRTAHDDJWXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c1-10-3-6-13(31(28,29)25-12-4-5-12)9-14(10)20(27)30-11(2)19(26)24-16-8-7-15(21)17(22)18(16)23/h3,6-9,11-12,25H,4-5H2,1-2H3,(H,24,26).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate has a molecular weight of 456.44 g/mol, XLogP of 3.04, 7 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] 5-(cyclopropylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 46679283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).