ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate

C12H16F3NO4S2 — CID 124886327

IUPACethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate
SMILESCCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)NCCc1cccs1
InChIInChI=1S/C12H16F3NO4S2/c1-2-20-11(17)8-10(12(13,14)15)22(18,19)16-6-5-9-4-3-7-21-9/h3-4,7,10,16H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyFZPSEVDJVZJGRL-JTQLQIEISA-N
MW359.39 g/mol
LogP2.09
Rot. Bonds8

About ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate

ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate (PubChem CID 124886327) has the molecular formula C12H16F3NO4S2 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate
PubChem CID124886327
Molecular FormulaC12H16F3NO4S2
Molecular Weight359.39 g/mol
Exact Mass359.05
IUPAC Nameethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate
SMILESCCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)NCCc1cccs1
InChIInChI=1S/C12H16F3NO4S2/c1-2-20-11(17)8-10(12(13,14)15)22(18,19)16-6-5-9-4-3-7-21-9/h3-4,7,10,16H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyFZPSEVDJVZJGRL-JTQLQIEISA-N
XLogP2.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate?
The IUPAC name of ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate (CID 124886327) is ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate.
What is the SMILES notation for ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate?
The canonical SMILES for ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate is CCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)NCCc1cccs1.
What is the InChIKey of ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate?
The InChIKey is FZPSEVDJVZJGRL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16F3NO4S2/c1-2-20-11(17)8-10(12(13,14)15)22(18,19)16-6-5-9-4-3-7-21-9/h3-4,7,10,16H,2,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate?
ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate has a molecular weight of 359.39 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4,4,4-trifluoro-3-(2-thiophen-2-ylethylsulfamoyl)butanoate is sourced from PubChem (CID 124886327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).