3-bromo-5-(2-sulfamoylethylamino)benzoic acid

C9H11BrN2O4S — CID 102822453

IUPAC3-bromo-5-(2-sulfamoylethylamino)benzoic acid
SMILESNS(=O)(=O)CCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C9H11BrN2O4S/c10-7-3-6(9(13)14)4-8(5-7)12-1-2-17(11,15)16/h3-5,12H,1-2H2,(H,13,14)(H2,11,15,16)
InChIKeyXOVJZRPTNGVJMB-UHFFFAOYSA-N
MW323.17 g/mol
LogP0.85
Rot. Bonds5

About 3-bromo-5-(2-sulfamoylethylamino)benzoic acid

3-bromo-5-(2-sulfamoylethylamino)benzoic acid (PubChem CID 102822453) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is 3-bromo-5-(2-sulfamoylethylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-sulfamoylethylamino)benzoic acid
PubChem CID102822453
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC Name3-bromo-5-(2-sulfamoylethylamino)benzoic acid
SMILESNS(=O)(=O)CCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C9H11BrN2O4S/c10-7-3-6(9(13)14)4-8(5-7)12-1-2-17(11,15)16/h3-5,12H,1-2H2,(H,13,14)(H2,11,15,16)
InChIKeyXOVJZRPTNGVJMB-UHFFFAOYSA-N
XLogP0.85
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342816
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
CID 106342763
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
2-chloro-6-(2-sulfamoylethylamino)pyridine-4-carboxylic acid
CID 43552562
3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327268
3-bromo-5-(ethylsulfamoylamino)benzoic acid
CID 114806789
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
CID 102823009
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-sulfamoylethylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(2-sulfamoylethylamino)benzoic acid (CID 102822453) is 3-bromo-5-(2-sulfamoylethylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2-sulfamoylethylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(2-sulfamoylethylamino)benzoic acid is NS(=O)(=O)CCNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(2-sulfamoylethylamino)benzoic acid?
The InChIKey is XOVJZRPTNGVJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c10-7-3-6(9(13)14)4-8(5-7)12-1-2-17(11,15)16/h3-5,12H,1-2H2,(H,13,14)(H2,11,15,16).
What are the key properties of 3-bromo-5-(2-sulfamoylethylamino)benzoic acid?
3-bromo-5-(2-sulfamoylethylamino)benzoic acid has a molecular weight of 323.17 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-sulfamoylethylamino)benzoic acid is sourced from PubChem (CID 102822453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).