4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide

C20H27F3N2O6S — CID 142185883

IUPAC4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCC(C)(C(=O)NCCCOc1ccc(S(=O)(=O)C2(C(N)=O)CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O6S/c1-18(2,20(21,22)23)17(27)25-10-3-11-31-14-4-6-15(7-5-14)32(28,29)19(16(24)26)8-12-30-13-9-19/h4-7H,3,8-13H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyAOUKHOKIKDOBNH-UHFFFAOYSA-N
MW480.51 g/mol
LogP1.97
Rot. Bonds9

About 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide

4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 142185883) has the molecular formula C20H27F3N2O6S and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID142185883
Molecular FormulaC20H27F3N2O6S
Molecular Weight480.51 g/mol
Exact Mass480.15
IUPAC Name4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCC(C)(C(=O)NCCCOc1ccc(S(=O)(=O)C2(C(N)=O)CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O6S/c1-18(2,20(21,22)23)17(27)25-10-3-11-31-14-4-6-15(7-5-14)32(28,29)19(16(24)26)8-12-30-13-9-19/h4-7H,3,8-13H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyAOUKHOKIKDOBNH-UHFFFAOYSA-N
XLogP1.97
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[4-[3-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl]amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620304
4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186365
4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895617
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
CID 142895516
4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186036
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895923
4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185907
4-amino-N-[3-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]propyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 20780943
4-[4-[3-[(4-cyanobenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620754
4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895678

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide (CID 142185883) is 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide is CC(C)(C(=O)NCCCOc1ccc(S(=O)(=O)C2(C(N)=O)CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is AOUKHOKIKDOBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O6S/c1-18(2,20(21,22)23)17(27)25-10-3-11-31-14-4-6-15(7-5-14)32(28,29)19(16(24)26)8-12-30-13-9-19/h4-7H,3,8-13H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide?
4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 142185883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).