ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate

C21H24F3NO4S — CID 23037560

IUPACethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO4S/c1-2-29-20(26)8-3-5-16-9-11-17(12-10-16)13-14-25-30(27,28)19-7-4-6-18(15-19)21(22,23)24/h4,6-7,9-12,15,25H,2-3,5,8,13-14H2,1H3
InChIKeyMSLFEXCJHZZCAX-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.11
Rot. Bonds10

About ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate

ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate (PubChem CID 23037560) has the molecular formula C21H24F3NO4S and a molecular weight of 443.49 g/mol. Its IUPAC name is ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
PubChem CID23037560
Molecular FormulaC21H24F3NO4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Nameethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO4S/c1-2-29-20(26)8-3-5-16-9-11-17(12-10-16)13-14-25-30(27,28)19-7-4-6-18(15-19)21(22,23)24/h4,6-7,9-12,15,25H,2-3,5,8,13-14H2,1H3
InChIKeyMSLFEXCJHZZCAX-UHFFFAOYSA-N
XLogP4.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]propanoate
CID 57249051
(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42965943
N-[3-(4-methoxyphenyl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548668
(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2382756
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601065

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate (CID 23037560) is ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate is CCOC(=O)CCCc1ccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate?
The InChIKey is MSLFEXCJHZZCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4S/c1-2-29-20(26)8-3-5-16-9-11-17(12-10-16)13-14-25-30(27,28)19-7-4-6-18(15-19)21(22,23)24/h4,6-7,9-12,15,25H,2-3,5,8,13-14H2,1H3.
What are the key properties of ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate?
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate has a molecular weight of 443.49 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate is sourced from PubChem (CID 23037560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).