[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate

C19H21BrN2O5S — CID 2624031

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H21BrN2O5S/c1-3-22(4-2)28(25,26)15-11-9-14(10-12-15)21-18(23)13-27-19(24)16-7-5-6-8-17(16)20/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyVOABYUFRNNWJJB-UHFFFAOYSA-N
MW469.36 g/mol
LogP3.28
Rot. Bonds8

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 2624031) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
PubChem CID2624031
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H21BrN2O5S/c1-3-22(4-2)28(25,26)15-11-9-14(10-12-15)21-18(23)13-27-19(24)16-7-5-6-8-17(16)20/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyVOABYUFRNNWJJB-UHFFFAOYSA-N
XLogP3.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578282
2-bromo-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 1303320
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2434657
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2346813
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2366109
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2358570
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
CID 2416258
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 8709618

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate (CID 2624031) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is VOABYUFRNNWJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-3-22(4-2)28(25,26)15-11-9-14(10-12-15)21-18(23)13-27-19(24)16-7-5-6-8-17(16)20/h5-12H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 469.36 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 2624031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).