4-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide - CAS 654-62-6
Catalog: |
BB032735 |
Product Name: |
4-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide |
CAS: |
654-62-6 |
Synonyms: |
2,4-Disulfamyl-5-trifluoromethylaniline; 2-Amino-4-trifluoromethyl-1,5-benzendisulfonamide; 1,3-Benzenedisulfonamide, 4-amino-6-(trifluoromethyl)-; NSC 44625; 2,4-Disulfamoyl-5-trifluoromethylaniline; 4-Amino-6-(trifluoromethyl)-1,3-benzenedisulfonamide; 5-Amino-α,α,α-trifluorotoluene-2,4-disulfonamide |
IUPAC Name: | 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide |
Description: | 4-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide, a metabolite of the diuretic hydroflumethazide, is a carbonic anhydrase inhibitor that is used as a potential anti-tumor and anti-glaucoma drug. |
Molecular Weight: | 319.28 |
Molecular Formula: | C7H8F3N3O4S2 |
Canonical SMILES: | C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F |
InChI: | InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17) |
InChI Key: | KRVABEGPNKGLOT-UHFFFAOYSA-N |
Boiling Point: | 562.8±60.0°C at 760 mmHg |
Melting Point: | 241-246°C |
Purity: | 95% |
Density: | 1.743±0.06 g/cm3 |
Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly) |
Appearance: | White powder |
Storage: | Store at 2-8°C |
MDL: | MFCD00197629 |
LogP: | 3.72580 |
GHS Hazard Statement: | H315 (97.78%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22424239 | 20120412 | Molecular cloning, characterization, and inhibition studies of a β-carbonic anhydrase from Malassezia globosa, a potential antidandruff target | Journal of medicinal chemistry |
22285172 | 20120215 | Cloning, characterization and sulfonamide inhibition studies of an α-carbonic anhydrase from the living fossil sponge Astrosclera willeyana | Bioorganic & medicinal chemistry |
21757360 | 20110815 | Inhibition studies of the β-carbonic anhydrases from the bacterial pathogen Salmonella enterica serovar Typhimurium with sulfonamides and sulfamates | Bioorganic & medicinal chemistry |
21251841 | 20110201 | A new β-carbonic anhydrase from Brucella suis, its cloning, characterization, and inhibition with sulfonamides and sulfamates, leading to impaired pathogen growth | Bioorganic & medicinal chemistry |
21208801 | 20110115 | Carbonic anhydrase inhibitors. Inhibition studies with anions and sulfonamides of a new cytosolic enzyme from the scleractinian coral Stylophora pistillata | Bioorganic & medicinal chemistry letters |
Complexity: | 533 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 318.99083258 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 10 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 318.99083258 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 163 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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