ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate

C9H16F3NO4S — CID 83057938

IUPACethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCCOC(=O)CCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-2-17-8(14)4-6-13-18(15,16)7-3-5-9(10,11)12/h13H,2-7H2,1H3
InChIKeyNXKSLTJIYKALKJ-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.20
Rot. Bonds8

About ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate

ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate (PubChem CID 83057938) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
PubChem CID83057938
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Nameethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCCOC(=O)CCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-2-17-8(14)4-6-13-18(15,16)7-3-5-9(10,11)12/h13H,2-7H2,1H3
InChIKeyNXKSLTJIYKALKJ-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate 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

Ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate
CID 138014163
Ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 18330066
ethyl (2S)-3-amino-2-(butylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 161668439
Ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate
CID 175475536
Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
Methyl 3-(difluoromethylsulfonylamino)propanoate
CID 61295001
Ethyl 3-(difluoromethylsulfonylamino)propanoate
CID 61958879
Ethyl 3-(trifluoromethylsulfonylamino)propanoate
CID 61961022
Methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
CID 63226126
Methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
CID 79041082
Methyl 4-(2,2-difluoroethylsulfamoyl)butanoate
CID 79091133
Ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 82902090

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The IUPAC name of ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate (CID 83057938) is ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate.
What is the SMILES notation for ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The canonical SMILES for ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate is CCOC(=O)CCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The InChIKey is NXKSLTJIYKALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-2-17-8(14)4-6-13-18(15,16)7-3-5-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate has a molecular weight of 291.29 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate is sourced from PubChem (CID 83057938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).