3-bromo-4-(dimethylaminosulfamoyl)benzoic acid

C9H11BrN2O4S — CID 83004570

IUPAC3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
SMILESCN(C)NS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C9H11BrN2O4S/c1-12(2)11-17(15,16)8-4-3-6(9(13)14)5-7(8)10/h3-5,11H,1-2H3,(H,13,14)
InChIKeyDPVQGQYEPIJNCG-UHFFFAOYSA-N
MW323.17 g/mol
LogP0.90
Rot. Bonds4

About 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid

3-bromo-4-(dimethylaminosulfamoyl)benzoic acid (PubChem CID 83004570) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
PubChem CID83004570
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC Name3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
SMILESCN(C)NS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C9H11BrN2O4S/c1-12(2)11-17(15,16)8-4-3-6(9(13)14)5-7(8)10/h3-5,11H,1-2H3,(H,13,14)
InChIKeyDPVQGQYEPIJNCG-UHFFFAOYSA-N
XLogP0.90
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
CID 62518923
3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83003597
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61013879
3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 78851015
3-bromo-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 66352575
3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61281998
4-acetyl-2-bromo-N-methylbenzenesulfonamide
CID 157311179
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83201896
3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 43610009

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid (CID 83004570) is 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid is CN(C)NS(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid?
The InChIKey is DPVQGQYEPIJNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c1-12(2)11-17(15,16)8-4-3-6(9(13)14)5-7(8)10/h3-5,11H,1-2H3,(H,13,14).
What are the key properties of 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid?
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid has a molecular weight of 323.17 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(dimethylaminosulfamoyl)benzoic acid is sourced from PubChem (CID 83004570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).