[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate

C22H27NO5S — CID 8000290

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H27NO5S/c1-6-23(7-2)29(26,27)19-10-8-18(9-11-19)22(25)28-14-20(24)21-16(4)12-15(3)13-17(21)5/h8-13H,6-7,14H2,1-5H3
InChIKeyKKECOIVLBOGZFE-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.68
Rot. Bonds8

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 8000290) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID8000290
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H27NO5S/c1-6-23(7-2)29(26,27)19-10-8-18(9-11-19)22(25)28-14-20(24)21-16(4)12-15(3)13-17(21)5/h8-13H,6-7,14H2,1-5H3
InChIKeyKKECOIVLBOGZFE-UHFFFAOYSA-N
XLogP3.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(dimethylamino)benzoate
CID 2445149
[2-oxo-2-(4-propylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 55314582
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557277
[2-(2-fluorophenyl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705370
[2-(ethylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2364687
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methylbenzoate
CID 7971596
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 4854094
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510343
(2-methylphenyl)methyl 4-(diethylsulfamoyl)benzoate
CID 7784760
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557565
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate (CID 8000290) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is KKECOIVLBOGZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-6-23(7-2)29(26,27)19-10-8-18(9-11-19)22(25)28-14-20(24)21-16(4)12-15(3)13-17(21)5/h8-13H,6-7,14H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 417.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 8000290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).