[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C24H23NO5S — CID 25038980

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1C
InChIInChI=1S/C24H23NO5S/c1-17-11-12-20(13-18(17)2)23(26)16-30-24(27)21-9-6-10-22(14-21)31(28,29)25-15-19-7-4-3-5-8-19/h3-14,25H,15-16H2,1-2H3
InChIKeyAPOOZUILYIKZLI-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.82
Rot. Bonds8

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 25038980) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID25038980
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1C
InChIInChI=1S/C24H23NO5S/c1-17-11-12-20(13-18(17)2)23(26)16-30-24(27)21-9-6-10-22(14-21)31(28,29)25-15-19-7-4-3-5-8-19/h3-14,25H,15-16H2,1-2H3
InChIKeyAPOOZUILYIKZLI-UHFFFAOYSA-N
XLogP3.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 4554079
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2116682
N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26587155
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 29141441
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 25038980) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is Cc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is APOOZUILYIKZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-17-11-12-20(13-18(17)2)23(26)16-30-24(27)21-9-6-10-22(14-21)31(28,29)25-15-19-7-4-3-5-8-19/h3-14,25H,15-16H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 437.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 25038980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).