2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C13H16F3NO5S — CID 43050757

IUPAC2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCOCCOC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO5S/c1-21-7-8-22-12(18)5-6-17-23(19,20)11-4-2-3-10(9-11)13(14,15)16/h2-4,9,17H,5-8H2,1H3
InChIKeyKASUVGPZIPITGX-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.56
Rot. Bonds8

About 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 43050757) has the molecular formula C13H16F3NO5S and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID43050757
Molecular FormulaC13H16F3NO5S
Molecular Weight355.33 g/mol
Exact Mass355.07
IUPAC Name2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCOCCOC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO5S/c1-21-7-8-22-12(18)5-6-17-23(19,20)11-4-2-3-10(9-11)13(14,15)16/h2-4,9,17H,5-8H2,1H3
InChIKeyKASUVGPZIPITGX-UHFFFAOYSA-N
XLogP1.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2382756
(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42965943
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 23037560
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601065
[2-(2-acetylanilino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601036
2-(4-methylphenoxy)ethyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7982933
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43014578
(1-anilino-1-oxopropan-2-yl) 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42969305
N-[2-(3,5-dimethylphenoxy)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30867149
N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 114296184
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 43050757) is 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is COCCOC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is KASUVGPZIPITGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO5S/c1-21-7-8-22-12(18)5-6-17-23(19,20)11-4-2-3-10(9-11)13(14,15)16/h2-4,9,17H,5-8H2,1H3.
What are the key properties of 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 355.33 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 43050757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).