[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

C23H19F2NO6S — CID 35988585

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C23H19F2NO6S/c1-14-7-8-15(2)21(11-14)33(29,30)32-20-6-4-3-5-17(20)23(28)31-13-22(27)26-19-10-9-16(24)12-18(19)25/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyJMHKLDJGGLFFGB-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.14
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 35988585) has the molecular formula C23H19F2NO6S and a molecular weight of 475.47 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID35988585
Molecular FormulaC23H19F2NO6S
Molecular Weight475.47 g/mol
Exact Mass475.09
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C23H19F2NO6S/c1-14-7-8-15(2)21(11-14)33(29,30)32-20-6-4-3-5-17(20)23(28)31-13-22(27)26-19-10-9-16(24)12-18(19)25/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyJMHKLDJGGLFFGB-UHFFFAOYSA-N
XLogP4.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
CID 2535315
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855189
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 16543615
2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535122
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2498559
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229200
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968230
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 29199757

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 35988585) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is JMHKLDJGGLFFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO6S/c1-14-7-8-15(2)21(11-14)33(29,30)32-20-6-4-3-5-17(20)23(28)31-13-22(27)26-19-10-9-16(24)12-18(19)25/h3-12H,13H2,1-2H3,(H,26,27).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 475.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 35988585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).