[2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate

C21H21F4NO6S — CID 90788049

IUPAC[2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(S(=O)(=O)c2ccc(C[C@@H](C)NC(=O)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H21F4NO6S/c1-3-4-19(27)32-31-18-10-9-16(12-17(18)22)33(29,30)15-7-5-14(6-8-15)11-13(2)26-20(28)21(23,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyULJIZVKUVLTJEC-CYBMUJFWSA-N
MW491.46 g/mol
LogP3.91
Rot. Bonds9

About [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate

[2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate (PubChem CID 90788049) has the molecular formula C21H21F4NO6S and a molecular weight of 491.46 g/mol. Its IUPAC name is [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate
PubChem CID90788049
Molecular FormulaC21H21F4NO6S
Molecular Weight491.46 g/mol
Exact Mass491.10
IUPAC Name[2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(S(=O)(=O)c2ccc(C[C@@H](C)NC(=O)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H21F4NO6S/c1-3-4-19(27)32-31-18-10-9-16(12-17(18)22)33(29,30)15-7-5-14(6-8-15)11-13(2)26-20(28)21(23,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyULJIZVKUVLTJEC-CYBMUJFWSA-N
XLogP3.91
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
CID 91189284
[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
CID 91594478
2,2,2-trifluoro-N-[(2R)-1-[4-(methoxysulfamoyl)phenyl]propan-2-yl]acetamide
CID 141118212
N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651376
N-[1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035256
[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate
CID 91089960
methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592679
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 139749507
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-2-methylpentanamide
CID 63008242
2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-2-methylpentanamide
CID 54928444
N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 134861731
methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592680

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate?
The IUPAC name of [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate (CID 90788049) is [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate.
What is the SMILES notation for [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate?
The canonical SMILES for [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate is CCCC(=O)OOc1ccc(S(=O)(=O)c2ccc(C[C@@H](C)NC(=O)C(F)(F)F)cc2)cc1F.
What is the InChIKey of [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate?
The InChIKey is ULJIZVKUVLTJEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21F4NO6S/c1-3-4-19(27)32-31-18-10-9-16(12-17(18)22)33(29,30)15-7-5-14(6-8-15)11-13(2)26-20(28)21(23,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,28)/t13-/m1/s1.
What are the key properties of [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate?
[2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate has a molecular weight of 491.46 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate is sourced from PubChem (CID 90788049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).