[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate

C21H25NO5S — CID 7960621

IUPAC[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)c1C
InChIInChI=1S/C21H25NO5S/c1-13-10-14(2)20(16(4)15(13)3)19(23)12-27-21(24)17-8-7-9-18(11-17)28(25,26)22(5)6/h7-11H,12H2,1-6H3
InChIKeyZTIWZMYNWSDHRV-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.21
Rot. Bonds6

About [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7960621) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7960621
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)c1C
InChIInChI=1S/C21H25NO5S/c1-13-10-14(2)20(16(4)15(13)3)19(23)12-27-21(24)17-8-7-9-18(11-17)28(25,26)22(5)6/h7-11H,12H2,1-6H3
InChIKeyZTIWZMYNWSDHRV-UHFFFAOYSA-N
XLogP3.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960641
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2689618
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 18076307
ethyl 2-[[2-[3-(dimethylsulfamoyl)benzoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2553159
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640
(5-methyl-1,2-oxazol-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 8865947
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16521077
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-(benzhydrylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 23965276

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate (CID 7960621) is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is ZTIWZMYNWSDHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-13-10-14(2)20(16(4)15(13)3)19(23)12-27-21(24)17-8-7-9-18(11-17)28(25,26)22(5)6/h7-11H,12H2,1-6H3.
What are the key properties of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate?
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7960621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).