methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate

C18H19BrN2O6S — CID 36531767

IUPACmethyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(Br)c1
InChIInChI=1S/C18H19BrN2O6S/c1-21(2)28(24,25)14-6-4-5-13(10-14)20-17(22)11-27-16-8-7-12(9-15(16)19)18(23)26-3/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeySOAHIUWEDAWKSX-UHFFFAOYSA-N
MW471.33 g/mol
LogP2.50
Rot. Bonds7

About methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate (PubChem CID 36531767) has the molecular formula C18H19BrN2O6S and a molecular weight of 471.33 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate
PubChem CID36531767
Molecular FormulaC18H19BrN2O6S
Molecular Weight471.33 g/mol
Exact Mass470.01
IUPAC Namemethyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(Br)c1
InChIInChI=1S/C18H19BrN2O6S/c1-21(2)28(24,25)14-6-4-5-13(10-14)20-17(22)11-27-16-8-7-12(9-15(16)19)18(23)26-3/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeySOAHIUWEDAWKSX-UHFFFAOYSA-N
XLogP2.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 4797677
2-(2-bromophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 7847691
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-methoxyphenoxy)acetamide
CID 4797644
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
2-(3,5-dimethoxyphenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 7713817
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-propoxyphenoxy)acetamide
CID 8961619
N-[3-(dimethylsulfamoyl)phenyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 7705824
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
2-(2-bromo-4-fluorophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9354027
2-[4-(4-chlorobenzoyl)phenoxy]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 4884299

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate (CID 36531767) is methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate?
The InChIKey is SOAHIUWEDAWKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O6S/c1-21(2)28(24,25)14-6-4-5-13(10-14)20-17(22)11-27-16-8-7-12(9-15(16)19)18(23)26-3/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate has a molecular weight of 471.33 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 36531767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).