[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C22H17F2NO5S — CID 2598584

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H17F2NO5S/c1-25(17-5-3-2-4-6-17)31(28,29)18-10-7-15(8-11-18)22(27)30-14-21(26)16-9-12-19(23)20(24)13-16/h2-13H,14H2,1H3
InChIKeyQRLVRXRYYASCDR-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.83
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2598584) has the molecular formula C22H17F2NO5S and a molecular weight of 445.44 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2598584
Molecular FormulaC22H17F2NO5S
Molecular Weight445.44 g/mol
Exact Mass445.08
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H17F2NO5S/c1-25(17-5-3-2-4-6-17)31(28,29)18-10-7-15(8-11-18)22(27)30-14-21(26)16-9-12-19(23)20(24)13-16/h2-13H,14H2,1H3
InChIKeyQRLVRXRYYASCDR-UHFFFAOYSA-N
XLogP3.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46788854
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 36501143
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2680115
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2689740
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2652498
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-hydroxybenzoate
CID 2624761
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514831
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 2598584) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is QRLVRXRYYASCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO5S/c1-25(17-5-3-2-4-6-17)31(28,29)18-10-7-15(8-11-18)22(27)30-14-21(26)16-9-12-19(23)20(24)13-16/h2-13H,14H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 445.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2598584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).