methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate

C17H17F3N2O5S2 — CID 31070445

IUPACmethyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C17H17F3N2O5S2/c1-3-7-22(29(25,26)12-6-8-28-16(12)17(24)27-2)9-13(23)21-11-5-4-10(18)14(19)15(11)20/h4-6,8H,3,7,9H2,1-2H3,(H,21,23)
InChIKeyQCQXCWKKJKMIHG-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.99
Rot. Bonds8

About methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate

methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate (PubChem CID 31070445) has the molecular formula C17H17F3N2O5S2 and a molecular weight of 450.46 g/mol. Its IUPAC name is methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate
PubChem CID31070445
Molecular FormulaC17H17F3N2O5S2
Molecular Weight450.46 g/mol
Exact Mass450.05
IUPAC Namemethyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C17H17F3N2O5S2/c1-3-7-22(29(25,26)12-6-8-28-16(12)17(24)27-2)9-13(23)21-11-5-4-10(18)14(19)15(11)20/h4-6,8H,3,7,9H2,1-2H3,(H,21,23)
InChIKeyQCQXCWKKJKMIHG-UHFFFAOYSA-N
XLogP2.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate 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

2-[(2,5-dimethoxyphenyl)sulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 32941616
methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfamoyl]thiophene-2-carboxylate
CID 18148291
2-[(2,5-dimethylphenyl)sulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 30329201
2-[(4-ethylphenyl)sulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 39793374
2-[(2-chloro-4-methylphenyl)sulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 32675529
2-[(4-ethoxyphenyl)sulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 26055395
2-[(4-fluorophenyl)methylsulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 32675523
2-[3-methylbutyl(methylsulfonyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113153366
2-[3-(dimethylamino)propyl-methylsulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113150231
methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate
CID 61009932
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086
methyl 3-[2-methoxyethyl(methyl)sulfamoyl]thiophene-2-carboxylate
CID 3742759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate (CID 31070445) is methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is QCQXCWKKJKMIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5S2/c1-3-7-22(29(25,26)12-6-8-28-16(12)17(24)27-2)9-13(23)21-11-5-4-10(18)14(19)15(11)20/h4-6,8H,3,7,9H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 450.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 31070445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).