[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C25H25NO5S — CID 2577443

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1C
InChIInChI=1S/C25H25NO5S/c1-17-13-19(3)23(14-18(17)2)24(27)16-31-25(28)20-9-8-12-22(15-20)32(29,30)26(4)21-10-6-5-7-11-21/h5-15H,16H2,1-4H3
InChIKeyYYBOKTKRKUBVAF-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.48
Rot. Bonds7

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2577443) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2577443
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1C
InChIInChI=1S/C25H25NO5S/c1-17-13-19(3)23(14-18(17)2)24(27)16-31-25(28)20-9-8-12-22(15-20)32(29,30)26(4)21-10-6-5-7-11-21/h5-15H,16H2,1-4H3
InChIKeyYYBOKTKRKUBVAF-UHFFFAOYSA-N
XLogP4.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586329
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42003002
2-chloroprop-2-enyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 27011553
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535037
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2577443) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is YYBOKTKRKUBVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-17-13-19(3)23(14-18(17)2)24(27)16-31-25(28)20-9-8-12-22(15-20)32(29,30)26(4)21-10-6-5-7-11-21/h5-15H,16H2,1-4H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 451.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2577443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).