Sezolamide , CAS No.123308-22-5

CAS: 123308-22-5 Cat. No.: S667921 Fórmula: C₁₁H₁₈N₂O₄S₃ Peso molecular: 338.5

Synonyms

SEZOLAMIDE | Sezolamide [INN] | FC9C0XB7D4 | (4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide | UNII-FC9C0XB7D4 | SEZOLAMIDE [WHO-DD] | JFLUCCKXAYBETQ-VIFPVBQESA-N | (S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydr

Storage

Room temperature

Specifications

Sinónimos

SEZOLAMIDE | Sezolamide [INN] | FC9C0XB7D4 | (4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide | UNII-FC9C0XB7D4 | SEZOLAMIDE [WHO-DD] | JFLUCCKXAYBETQ-VIFPVBQESA-N | (S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydr

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 0.9

Nombres e identificadores

• Sonrisas canónicas: CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N
• IUPAC Name: (4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• InChIKey: JFLUCCKXAYBETQ-VIFPVBQESA-N
• INCHI: 1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
• Isómeros SMILES: CC(C)CN[C@H]1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N
• Peso molecular: 338.5
• Reaxy-Rn: 3655660
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3655660&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Aralkylamines Thiopyrans Organosulfonamides Sulfones Heteroaromatic compounds Aminosulfonyl compounds Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Aralkylamine - Organosulfonic acid amide - Thiopyran - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
• 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

Objetivos asociados (humanos)

CA2 Tclin Carbonic anhydrase 2 (12 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 338.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 338.043 Da
• Monoisotopic Mass: 338.043 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 547.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 123308-22-5, the molecular formula is C11H18N2O4S3, and the molecular weight is 338.5 g/mol. InChIKey JFLUCCKXAYBETQ-VIFPVBQESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.