propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate

C21H22F3NO6S — CID 2270346

IUPACpropan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F3NO6S/c1-11(2)31-20(28)18(19(27)21(22,23)24)15-10-14(7-8-16(15)26)25-32(29,30)17-9-12(3)5-6-13(17)4/h5-11,18,25-26H,1-4H3/t18-/m0/s1
InChIKeyVYCZVIUCKXHVQJ-SFHVURJKSA-N
MW473.47 g/mol
LogP3.98
Rot. Bonds7

About propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate

propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 2270346) has the molecular formula C21H22F3NO6S and a molecular weight of 473.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID2270346
Molecular FormulaC21H22F3NO6S
Molecular Weight473.47 g/mol
Exact Mass473.11
IUPAC Namepropan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F3NO6S/c1-11(2)31-20(28)18(19(27)21(22,23)24)15-10-14(7-8-16(15)26)25-32(29,30)17-9-12(3)5-6-13(17)4/h5-11,18,25-26H,1-4H3/t18-/m0/s1
InChIKeyVYCZVIUCKXHVQJ-SFHVURJKSA-N
XLogP3.98
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (CID 2270346) is propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1.
What is the InChIKey of propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is VYCZVIUCKXHVQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3NO6S/c1-11(2)31-20(28)18(19(27)21(22,23)24)15-10-14(7-8-16(15)26)25-32(29,30)17-9-12(3)5-6-13(17)4/h5-11,18,25-26H,1-4H3/t18-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 473.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 2270346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).