N-Methyl-N-(2-nitrophenyl)methanesulfonamide - ≥98% , CAS No.90007-79-7

CAS: 90007-79-7 Cat. No.: N1012581 Molecular Weight: 230.240

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C1=CC=CC=C1[N+](=O)[O-])S(=O)(=O)C
• IUPAC Name: N-methyl-N-(2-nitrophenyl)methanesulfonamide
• InChIKey: MXWUQRNCQCAURO-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O4S/c1-9(15(2,13)14)7-5-3-4-6-8(7)10(11)12/h3-6H,1-2H3
• Molecular Weight: 230.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Nitrobenzene - Nitroaromatic compound - Organic sulfonic acid amide - Organosulfonic acid amide - 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 nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 230.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 230.036 Da
• Monoisotopic Mass: 230.036 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 330.000
• 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