[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate

C23H29NO6S — CID 16512574

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)ccc1OC
InChIInChI=1S/C23H29NO6S/c1-7-24(8-2)31(27,28)22-13-18(9-10-21(22)29-6)23(26)30-14-20(25)19-12-16(4)15(3)11-17(19)5/h9-13H,7-8,14H2,1-6H3
InChIKeyLKRXGLHVBYQSSY-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.69
Rot. Bonds9

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate (PubChem CID 16512574) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
PubChem CID16512574
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)ccc1OC
InChIInChI=1S/C23H29NO6S/c1-7-24(8-2)31(27,28)22-13-18(9-10-21(22)29-6)23(26)30-14-20(25)19-12-16(4)15(3)11-17(19)5/h9-13H,7-8,14H2,1-6H3
InChIKeyLKRXGLHVBYQSSY-UHFFFAOYSA-N
XLogP3.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072188
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 31197087
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512597
[2-(4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072245
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512585
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42981152
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512591
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505649
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535076

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate (CID 16512574) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)ccc1OC.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is LKRXGLHVBYQSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-7-24(8-2)31(27,28)22-13-18(9-10-21(22)29-6)23(26)30-14-20(25)19-12-16(4)15(3)11-17(19)5/h9-13H,7-8,14H2,1-6H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 447.55 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 16512574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).