[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C20H22BrNO5S — CID 2498032

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)c1
InChIInChI=1S/C20H22BrNO5S/c1-12(2)22-28(25,26)15-7-8-18(21)17(10-15)20(24)27-11-19(23)16-9-13(3)5-6-14(16)4/h5-10,12,22H,11H2,1-4H3
InChIKeyOFJFEYMRLRNNID-UHFFFAOYSA-N
MW468.37 g/mol
LogP3.79
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 2498032) has the molecular formula C20H22BrNO5S and a molecular weight of 468.37 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID2498032
Molecular FormulaC20H22BrNO5S
Molecular Weight468.37 g/mol
Exact Mass467.04
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)c1
InChIInChI=1S/C20H22BrNO5S/c1-12(2)22-28(25,26)15-7-8-18(21)17(10-15)20(24)27-11-19(23)16-9-13(3)5-6-14(16)4/h5-10,12,22H,11H2,1-4H3
InChIKeyOFJFEYMRLRNNID-UHFFFAOYSA-N
XLogP3.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)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-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498065
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841855
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 4882718
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498236

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 2498032) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is OFJFEYMRLRNNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5S/c1-12(2)22-28(25,26)15-7-8-18(21)17(10-15)20(24)27-11-19(23)16-9-13(3)5-6-14(16)4/h5-10,12,22H,11H2,1-4H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 468.37 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 2498032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).