[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate

C19H21BrN2O5S — CID 31656164

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H21BrN2O5S/c1-19(2,3)22-28(25,26)16-10-4-13(5-11-16)18(24)27-12-17(23)21-15-8-6-14(20)7-9-15/h4-11,22H,12H2,1-3H3,(H,21,23)
InChIKeyNEVRAFQEIQJPMA-UHFFFAOYSA-N
MW469.36 g/mol
LogP3.32
Rot. Bonds6

About [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate

[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate (PubChem CID 31656164) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
PubChem CID31656164
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H21BrN2O5S/c1-19(2,3)22-28(25,26)16-10-4-13(5-11-16)18(24)27-12-17(23)21-15-8-6-14(20)7-9-15/h4-11,22H,12H2,1-3H3,(H,21,23)
InChIKeyNEVRAFQEIQJPMA-UHFFFAOYSA-N
XLogP3.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate with MolForge

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Related Compounds

2-(4-bromophenoxy)-N-[4-(tert-butylsulfamoyl)phenyl]acetamide
CID 1015592
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
2-(4-bromo-2-propan-2-ylphenoxy)-N-[4-(tert-butylsulfamoyl)phenyl]acetamide
CID 17188894
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 30515965
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 42978921
[2-(4-fluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828175
N,N'-bis[4-(tert-butylsulfamoyl)phenyl]hexanediamide
CID 4992549
N-[4-(tert-butylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 3391312
ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
CID 17097498
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate
CID 5199846

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate (CID 31656164) is [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate?
The InChIKey is NEVRAFQEIQJPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-19(2,3)22-28(25,26)16-10-4-13(5-11-16)18(24)27-12-17(23)21-15-8-6-14(20)7-9-15/h4-11,22H,12H2,1-3H3,(H,21,23).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate?
[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate has a molecular weight of 469.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate is sourced from PubChem (CID 31656164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).