3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid

C9H11FN2O4S — CID 83005612

IUPAC3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
SMILESCN(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C9H11FN2O4S/c1-12(2)11-17(15,16)8-5-6(9(13)14)3-4-7(8)10/h3-5,11H,1-2H3,(H,13,14)
InChIKeyPMYVHMWDVRDDJI-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.28
Rot. Bonds4

About 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid

3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid (PubChem CID 83005612) has the molecular formula C9H11FN2O4S and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
PubChem CID83005612
Molecular FormulaC9H11FN2O4S
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC Name3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
SMILESCN(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C9H11FN2O4S/c1-12(2)11-17(15,16)8-5-6(9(13)14)3-4-7(8)10/h3-5,11H,1-2H3,(H,13,14)
InChIKeyPMYVHMWDVRDDJI-UHFFFAOYSA-N
XLogP0.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid 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

3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43084932
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
4-fluoro-3-(pyrimidin-5-ylsulfamoyl)benzoic acid
CID 104856668
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 61067117
3-ethoxysulfonyl-4-fluorobenzoic acid
CID 58969232
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
CID 9160518

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid (CID 83005612) is 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid is CN(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid?
The InChIKey is PMYVHMWDVRDDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O4S/c1-12(2)11-17(15,16)8-5-6(9(13)14)3-4-7(8)10/h3-5,11H,1-2H3,(H,13,14).
What are the key properties of 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid?
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid is sourced from PubChem (CID 83005612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).