methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate

C17H17BrN2O5S — CID 56539381

IUPACmethyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H17BrN2O5S/c1-25-17(22)12-3-9-15(10-4-12)20(26(2,23)24)11-16(21)19-14-7-5-13(18)6-8-14/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyHBLSNFKGUPASCS-UHFFFAOYSA-N
MW441.30 g/mol
LogP2.64
Rot. Bonds6

About methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 56539381) has the molecular formula C17H17BrN2O5S and a molecular weight of 441.30 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID56539381
Molecular FormulaC17H17BrN2O5S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Namemethyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H17BrN2O5S/c1-25-17(22)12-3-9-15(10-4-12)20(26(2,23)24)11-16(21)19-14-7-5-13(18)6-8-14/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyHBLSNFKGUPASCS-UHFFFAOYSA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539828
4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30259369
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
N-(4-bromophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 1356960
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156070
2-(4-bromo-N-methylsulfonylanilino)-N-(3,4-dichlorophenyl)acetamide
CID 1295950
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 56539381) is methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is HBLSNFKGUPASCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5S/c1-25-17(22)12-3-9-15(10-4-12)20(26(2,23)24)11-16(21)19-14-7-5-13(18)6-8-14/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 441.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 56539381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).