4-(4-BOC-piperazinosulfonyl)bromobenzene - ≥98% , CAS No.259808-63-4

CAS: 259808-63-4 Cat. No.: B183220 Peso molecular: 405.3

GRADE & PURITY ≥98%

Synonyms

1-(4-Bromophenylsulfonyl)-4-(tert-butoxycarbonyl)piperazine | 4-(4-BROMO-BENZENESULFONYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | SCHEMBL710366 | EN300-7365872 | SY066215 | tert-butyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate | tert-butyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-(4-Bromophenylsulfonyl)-4-(tert-butoxycarbonyl)piperazine | 4-(4-BROMO-BENZENESULFONYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | SCHEMBL710366 | EN300-7365872 | SY066215 | tert-butyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate | tert-butyl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Br
• IUPAC Name: tert-butyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
• InChIKey: AQKVPXFKSGCQHL-UHFFFAOYSA-N
• INCHI: 1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Br
• Peso molecular: 405.3
• Reaxy-Rn: 13429431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13429431&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Piperazine carboxylic acids Benzenesulfonyl compounds Bromobenzenes Organosulfonamides Aryl bromides Sulfonyls Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Piperazine-1-carboxylic acid - Benzenesulfonyl group - Bromobenzene - Halobenzene - Aryl halide - 1,4-diazinane - Aryl bromide - Piperazine - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carbamic acid ester - Sulfonyl - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 405.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 404.041 Da
• Monoisotopic Mass: 404.041 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 511.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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