Setrobuvir , CAS No.1071517-39-9

CAS: 1071517-39-9 Cat. No.: S1340786 PubChem CID: 135565932

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4C5CCC(C5)C4N(C3=O)CC6=CC=C(C=C6)F)O
• IUPAC Name: N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1\u03bb6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• InChIKey: DEKOYVOWOVJMPM-RLHIPHHXSA-N
• INCHI: 1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1
• Isomeric SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@H]5CC[C@H](C5)[C@@H]4N(C3=O)CC6=CC=C(C=C6)F)O
• Alternate CAS: 1071517-39-9
• PubChem CID: 135565932
• MeSH Entry Terms: ANA598;setrobuvir

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiadiazines
      • Subclass Benzothiadiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiadiazines
• Subclass: Benzothiadiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-benzothiadiazine-1,1-dioxides
• Alternative Parents: Aromatic monoterpenoids Sulfanilides Fluorobenzenes Aryl fluorides Imidolactams Organic sulfonamides Organosulfonamides Tertiary carboxylic acid amides Aminosulfonyl compounds Vinylogous acids Lactams Enols Azacyclic compounds Amidines Amines Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-benzothiadiazine-1,1-dioxide - Aromatic monoterpenoid - Norbornane monoterpenoid - Monoterpenoid - Sulfanilide - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Organic sulfonic acid amide - Organosulfonic acid amide - Vinylogous acid - Aminosulfonyl compound - Organosulfonic acid or derivatives - Sulfonyl - Organic sulfonic acid or derivatives - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Amidine - Azacycle - Carboxylic acid derivative - Enol - Organosulfur compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
• 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: 560.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 560.12 Da
• Monoisotopic Mass: 560.12 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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