3-bromo-5-(ethylsulfamoylamino)benzoic acid

C9H11BrN2O4S — CID 114806789

IUPAC3-bromo-5-(ethylsulfamoylamino)benzoic acid
SMILESCCNS(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C9H11BrN2O4S/c1-2-11-17(15,16)12-8-4-6(9(13)14)3-7(10)5-8/h3-5,11-12H,2H2,1H3,(H,13,14)
InChIKeyVWOZFAFLBLRGLJ-UHFFFAOYSA-N
MW323.17 g/mol
LogP1.41
Rot. Bonds5

About 3-bromo-5-(ethylsulfamoylamino)benzoic acid

3-bromo-5-(ethylsulfamoylamino)benzoic acid (PubChem CID 114806789) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is 3-bromo-5-(ethylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(ethylsulfamoylamino)benzoic acid
PubChem CID114806789
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC Name3-bromo-5-(ethylsulfamoylamino)benzoic acid
SMILESCCNS(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C9H11BrN2O4S/c1-2-11-17(15,16)12-8-4-6(9(13)14)3-7(10)5-8/h3-5,11-12H,2H2,1H3,(H,13,14)
InChIKeyVWOZFAFLBLRGLJ-UHFFFAOYSA-N
XLogP1.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114805782
3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342816
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
5-(2-methoxyethylsulfamoylamino)benzene-1,3-dicarboxylic acid
CID 114814430
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
CID 106342763
5-bromo-2-(ethylsulfamoylamino)benzoic acid
CID 114805892
3-bromo-5-(2-sulfamoylethylamino)benzoic acid
CID 102822453
3-bromo-5-methyl-N-(propylsulfamoyl)aniline
CID 110614185
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
2-chloro-4-(ethylsulfamoylamino)benzoic acid
CID 114805820

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(ethylsulfamoylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(ethylsulfamoylamino)benzoic acid (CID 114806789) is 3-bromo-5-(ethylsulfamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(ethylsulfamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(ethylsulfamoylamino)benzoic acid is CCNS(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(ethylsulfamoylamino)benzoic acid?
The InChIKey is VWOZFAFLBLRGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c1-2-11-17(15,16)12-8-4-6(9(13)14)3-7(10)5-8/h3-5,11-12H,2H2,1H3,(H,13,14).
What are the key properties of 3-bromo-5-(ethylsulfamoylamino)benzoic acid?
3-bromo-5-(ethylsulfamoylamino)benzoic acid has a molecular weight of 323.17 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(ethylsulfamoylamino)benzoic acid is sourced from PubChem (CID 114806789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).