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

C21H22F3NO7S — CID 40852704

IUPACpropan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F3NO7S/c1-4-31-14-6-8-15(9-7-14)33(29,30)25-13-5-10-17(26)16(11-13)18(19(27)21(22,23)24)20(28)32-12(2)3/h5-12,18,25-26H,4H2,1-3H3/t18-/m0/s1
InChIKeyUEKRIDQPWNLRDS-SFHVURJKSA-N
MW489.47 g/mol
LogP3.76
Rot. Bonds9

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

propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 40852704) has the molecular formula C21H22F3NO7S and a molecular weight of 489.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID40852704
Molecular FormulaC21H22F3NO7S
Molecular Weight489.47 g/mol
Exact Mass489.11
IUPAC Namepropan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F3NO7S/c1-4-31-14-6-8-15(9-7-14)33(29,30)25-13-5-10-17(26)16(11-13)18(19(27)21(22,23)24)20(28)32-12(2)3/h5-12,18,25-26H,4H2,1-3H3/t18-/m0/s1
InChIKeyUEKRIDQPWNLRDS-SFHVURJKSA-N
XLogP3.76
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 2269826
propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 5076853
propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
CID 3303024
propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40851724
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1013172
dipropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773036
4-ethoxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 28560515
propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate
CID 2887825
2-chloro-5-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 35546601
2-carboxy-4-[(4-ethoxyphenyl)sulfonylamino]phenolate
CID 54710151
4-ethoxy-N-(4-fluorophenyl)benzenesulfonamide
CID 848328
ethyl N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamate
CID 17147479

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (CID 40852704) is propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is CCOc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is UEKRIDQPWNLRDS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3NO7S/c1-4-31-14-6-8-15(9-7-14)33(29,30)25-13-5-10-17(26)16(11-13)18(19(27)21(22,23)24)20(28)32-12(2)3/h5-12,18,25-26H,4H2,1-3H3/t18-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 489.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 40852704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).