N-(tert-Butoxycarbonyl)-2-nitrobenzenesulfonamide - ≥97% , CAS No.198572-71-3

CAS: 198572-71-3 Cat. No.: N159719 Molecular Weight: 302.3

GRADE & PURITY ≥97%

Synonyms

AKOS015838171 | N-(tert-Butoxycarbonyl)-2-nitrobenzenesulfonamide | SCHEMBL1007487 | tert-butyl 2-nitrophenylsulfonylcarbamate | tert-butyl 2-nitrophenylsulfonyl-carbamate | Carbamic acid, N-[(2-nitrophenyl)sulfonyl]-, 1,1-dimethylethyl ester | N-Boc-2-ni

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015838171 | N-(tert-Butoxycarbonyl)-2-nitrobenzenesulfonamide | SCHEMBL1007487 | tert-butyl 2-nitrophenylsulfonylcarbamate | tert-butyl 2-nitrophenylsulfonyl-carbamate | Carbamic acid, N-[(2-nitrophenyl)sulfonyl]-, 1, 1-dimethylethyl ester | N-Boc-2-ni

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197215
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197215
• Canonical Smiles: CC(C)(C)OC(=O)NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]
• IUPAC Name: tert-butyl N-(2-nitrophenyl)sulfonylcarbamate
• InChIKey: WAYBGHIVTXTUCZ-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O6S/c1-11(2,3)19-10(14)12-20(17,18)9-7-5-4-6-8(9)13(15)16/h4-7H,1-3H3,(H,12,14)
• Isomeric SMILES: CC(C)(C)OC(=O)NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]
• Molecular Weight: 302.3
• Reaxy-Rn: 7823117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7823117&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Organosulfonic acids and derivatives Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 302.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 302.057 Da
• Monoisotopic Mass: 302.057 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 471.000
• 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