ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate

C8H15F3N2O4S — CID 114811585

IUPACethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O4S/c1-2-17-7(14)4-3-5-12-18(15,16)13-6-8(9,10)11/h12-13H,2-6H2,1H3
InChIKeyQXOMQCSBNQLLNY-UHFFFAOYSA-N
MW292.28 g/mol
LogP0.32
Rot. Bonds8

About ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate

ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate (PubChem CID 114811585) has the molecular formula C8H15F3N2O4S and a molecular weight of 292.28 g/mol. Its IUPAC name is ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
PubChem CID114811585
Molecular FormulaC8H15F3N2O4S
Molecular Weight292.28 g/mol
Exact Mass292.07
IUPAC Nameethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O4S/c1-2-17-7(14)4-3-5-12-18(15,16)13-6-8(9,10)11/h12-13H,2-6H2,1H3
InChIKeyQXOMQCSBNQLLNY-UHFFFAOYSA-N
XLogP0.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate 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 4-amino-2,2-difluorobutanoate
CID 84717176
4-Trifluoromethanesulfonylamino-butyric acid methyl ester
CID 86601182
Ethyl 4-(difluoromethylsulfonylamino)butanoate
CID 62732940
Ethyl 4-(trifluoromethylsulfonylamino)butanoate
CID 64580117
Methyl 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanoate
CID 114811561
1-Ethoxy-1-oxo-4-(sulfinatoamino)butane
CID 91294709
Ethyl 4-(dimethylsulfamoylamino)butanoate
CID 60433931
Ethyl 4-(sulfamoylamino)butanoate
CID 112684052
Methyl 4-(sulfamoylamino)butanoate
CID 112684103
Ethyl 4-(propylsulfamoylamino)butanoate
CID 114811586
Ethyl 4-(methylsulfamoylamino)butanoate
CID 114811587
Ethyl 4-(2-methoxyethylsulfamoylamino)butanoate
CID 114816347

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate?
The IUPAC name of ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate (CID 114811585) is ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate?
The canonical SMILES for ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate is CCOC(=O)CCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate?
The InChIKey is QXOMQCSBNQLLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O4S/c1-2-17-7(14)4-3-5-12-18(15,16)13-6-8(9,10)11/h12-13H,2-6H2,1H3.
What are the key properties of ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate?
ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate has a molecular weight of 292.28 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate is sourced from PubChem (CID 114811585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).