tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate

C16H22F3NO5S — CID 90794385

IUPACtert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate
SMILESCN(CCOCC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H22F3NO5S/c1-15(2,3)25-14(21)11-24-10-9-20(4)26(22,23)13-8-6-5-7-12(13)16(17,18)19/h5-8H,9-11H2,1-4H3
InChIKeyNJDWTJQZHLKSJH-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.68
Rot. Bonds7

About tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate

tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate (PubChem CID 90794385) has the molecular formula C16H22F3NO5S and a molecular weight of 397.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate
PubChem CID90794385
Molecular FormulaC16H22F3NO5S
Molecular Weight397.42 g/mol
Exact Mass397.12
IUPAC Nametert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate
SMILESCN(CCOCC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H22F3NO5S/c1-15(2,3)25-14(21)11-24-10-9-20(4)26(22,23)13-8-6-5-7-12(13)16(17,18)19/h5-8H,9-11H2,1-4H3
InChIKeyNJDWTJQZHLKSJH-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate (CID 90794385) is tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate is CN(CCOCC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate?
The InChIKey is NJDWTJQZHLKSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO5S/c1-15(2,3)25-14(21)11-24-10-9-20(4)26(22,23)13-8-6-5-7-12(13)16(17,18)19/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate?
tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate has a molecular weight of 397.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate is sourced from PubChem (CID 90794385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).