ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate

C17H18F3N5O5S — CID 4195607

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F
InChIInChI=1S/C17H18F3N5O5S/c1-3-30-14(27)16(17(18,19)20,23-11(2)26)24-12-5-7-13(8-6-12)31(28,29)25-15-21-9-4-10-22-15/h4-10,24H,3H2,1-2H3,(H,23,26)(H,21,22,25)
InChIKeyFTDLVWIMFRSWIY-UHFFFAOYSA-N
MW461.42 g/mol
LogP1.65
Rot. Bonds8

About ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate (PubChem CID 4195607) has the molecular formula C17H18F3N5O5S and a molecular weight of 461.42 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate
PubChem CID4195607
Molecular FormulaC17H18F3N5O5S
Molecular Weight461.42 g/mol
Exact Mass461.10
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F
InChIInChI=1S/C17H18F3N5O5S/c1-3-30-14(27)16(17(18,19)20,23-11(2)26)24-12-5-7-13(8-6-12)31(28,29)25-15-21-9-4-10-22-15/h4-10,24H,3H2,1-2H3,(H,23,26)(H,21,22,25)
InChIKeyFTDLVWIMFRSWIY-UHFFFAOYSA-N
XLogP1.65
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate (CID 4195607) is ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate is CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate?
The InChIKey is FTDLVWIMFRSWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O5S/c1-3-30-14(27)16(17(18,19)20,23-11(2)26)24-12-5-7-13(8-6-12)31(28,29)25-15-21-9-4-10-22-15/h4-10,24H,3H2,1-2H3,(H,23,26)(H,21,22,25).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate has a molecular weight of 461.42 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate is sourced from PubChem (CID 4195607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).