N-Desethyl brinzolamide - ≥95% , CAS No.404034-55-5

CAS: 404034-55-5 Cat. No.: N1048474 Molecular Weight: 355.45 PubChem CID: 10021113

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COCCCN1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N
• IUPAC Name: (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
• InChIKey: MVBJPOIMDXIBKC-QMMMGPOBSA-N
• INCHI: 1S/C10H17N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5,8H,2-4,6,11H2,1H3,(H2,12,14,15)/t8-/m0/s1
• Isomeric SMILES: COCCCN1C[C@@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N
• PubChem CID: 10021113
• Molecular Weight: 355.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienothiazines
• Alternative Parents: 2,3,5-trisubstituted thiophenes Aralkylamines Organosulfonamides 1,2-thiazines Heteroaromatic compounds Aminosulfonyl compounds Dialkyl ethers Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienothiazine - 2,3,5-trisubstituted thiophene - Aralkylamine - Ortho-thiazine - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiophene - Aminosulfonyl compound - Dialkyl ether - Ether - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 355.500 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 355.033 Da
• Monoisotopic Mass: 355.033 Da
• Topological Polar Surface Area: 178.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 568.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1