N-Methyl-2-nitrobenzenesulphonamide - ≥98% , CAS No.23530-40-7

CAS: 23530-40-7 Cat. No.: N358773 Molecular Weight: 216.22 EC Number: 817-106-5

GRADE & PURITY ≥98%

Synonyms

FT-0680956 | 3-AMINO-5-CYANO-BENZOICACIDMETHYLESTER | SCHEMBL46064 | N-methyl-2-nitrobenzene-1-sulfonamide | BenzenesulfonaMide,N-Methyl-2-nitro- | J-523648 | 2-[(Methylamino)sulphonyl]nitrobenzene | Z45527658 | Benzenesulfonamide, N-methyl-2-nitro- | FT-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0680956 | 3-AMINO-5-CYANO-BENZOICACIDMETHYLESTER | SCHEMBL46064 | N-methyl-2-nitrobenzene-1-sulfonamide | BenzenesulfonaMide, N-Methyl-2-nitro- | J-523648 | 2-[(Methylamino)sulphonyl]nitrobenzene | Z45527658 | Benzenesulfonamide, N-methyl-2-nitro- | FT-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189151
• Canonical Smiles: CNS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]
• IUPAC Name: N-methyl-2-nitrobenzenesulfonamide
• InChIKey: DLJPYODODWSDBI-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O4S/c1-8-14(12,13)7-5-3-2-4-6(7)9(10)11/h2-5,8H,1H3
• Isomeric SMILES: CNS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]
• Molecular Weight: 216.22
• Reaxy-Rn: 2118637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2118637&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 Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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

• Melt Point(°C): 109-111° C
• Molecular Weight: 216.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 216.02 Da
• Monoisotopic Mass: 216.02 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 303.000
• 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