ethyl 2,5-dibromo-3-sulfamoylbenzoate

C9H9Br2NO4S — CID 114375929

IUPACethyl 2,5-dibromo-3-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C9H9Br2NO4S/c1-2-16-9(13)6-3-5(10)4-7(8(6)11)17(12,14)15/h3-4H,2H2,1H3,(H2,12,14,15)
InChIKeyFAZAUYGBWSZNKV-UHFFFAOYSA-N
MW387.05 g/mol
LogP2.04
Rot. Bonds3

About ethyl 2,5-dibromo-3-sulfamoylbenzoate

ethyl 2,5-dibromo-3-sulfamoylbenzoate (PubChem CID 114375929) has the molecular formula C9H9Br2NO4S and a molecular weight of 387.05 g/mol. Its IUPAC name is ethyl 2,5-dibromo-3-sulfamoylbenzoate.

Molecular Properties

Compound Nameethyl 2,5-dibromo-3-sulfamoylbenzoate
PubChem CID114375929
Molecular FormulaC9H9Br2NO4S
Molecular Weight387.05 g/mol
Exact Mass384.86
IUPAC Nameethyl 2,5-dibromo-3-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C9H9Br2NO4S/c1-2-16-9(13)6-3-5(10)4-7(8(6)11)17(12,14)15/h3-4H,2H2,1H3,(H2,12,14,15)
InChIKeyFAZAUYGBWSZNKV-UHFFFAOYSA-N
XLogP2.04
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.05
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2,5-dibromo-3-sulfamoylbenzoate 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

ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate
CID 81223045
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
CID 65382220
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 63947582
4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 65380038
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
5-bromo-2-methyl-N-propyl-3-sulfamoylbenzamide
CID 65375922

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dibromo-3-sulfamoylbenzoate?
The IUPAC name of ethyl 2,5-dibromo-3-sulfamoylbenzoate (CID 114375929) is ethyl 2,5-dibromo-3-sulfamoylbenzoate.
What is the SMILES notation for ethyl 2,5-dibromo-3-sulfamoylbenzoate?
The canonical SMILES for ethyl 2,5-dibromo-3-sulfamoylbenzoate is CCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1Br.
What is the InChIKey of ethyl 2,5-dibromo-3-sulfamoylbenzoate?
The InChIKey is FAZAUYGBWSZNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO4S/c1-2-16-9(13)6-3-5(10)4-7(8(6)11)17(12,14)15/h3-4H,2H2,1H3,(H2,12,14,15).
What are the key properties of ethyl 2,5-dibromo-3-sulfamoylbenzoate?
ethyl 2,5-dibromo-3-sulfamoylbenzoate has a molecular weight of 387.05 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dibromo-3-sulfamoylbenzoate is sourced from PubChem (CID 114375929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).