[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C23H21NO5S — CID 25047077

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO5S/c1-17-10-12-19(13-11-17)22(25)16-29-23(26)20-8-5-9-21(14-20)30(27,28)24-15-18-6-3-2-4-7-18/h2-14,24H,15-16H2,1H3
InChIKeyVJMJNKGGOOTISL-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.51
Rot. Bonds8

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

[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 25047077) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID25047077
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO5S/c1-17-10-12-19(13-11-17)22(25)16-29-23(26)20-8-5-9-21(14-20)30(27,28)24-15-18-6-3-2-4-7-18/h2-14,24H,15-16H2,1H3
InChIKeyVJMJNKGGOOTISL-UHFFFAOYSA-N
XLogP3.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[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-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[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-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 29141441
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2116682
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
cyclohexylmethyl 3-(benzylsulfamoyl)benzoate
CID 7666483

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 25047077) is [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is Cc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is VJMJNKGGOOTISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-17-10-12-19(13-11-17)22(25)16-29-23(26)20-8-5-9-21(14-20)30(27,28)24-15-18-6-3-2-4-7-18/h2-14,24H,15-16H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 423.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 25047077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).