3-amino-N-cyclopropyl-4-methyl-5-nitrobenzenesulfonamide , CAS No.695204-63-8

CAS: 695204-63-8 Cat. No.: A1022637 Molecular Weight: 271.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)NC2CC2)N
• IUPAC Name: 3-amino-N-cyclopropyl-4-methyl-5-nitrobenzenesulfonamide
• InChIKey: UTZMEQINLZRPMO-UHFFFAOYSA-N
• INCHI: 1S/C10H13N3O4S/c1-6-9(11)4-8(5-10(6)13(14)15)18(16,17)12-7-2-3-7/h4-5,7,12H,2-3,11H2,1H3
• Molecular Weight: 271.300

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: Aminobenzenesulfonamides
• Alternative Parents: P-toluenesulfonamides Benzenesulfonyl compounds Nitrotoluenes Nitrobenzenes Aminotoluenes Aniline and substituted anilines Nitroaromatic compounds Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzenesulfonamide - P-toluenesulfonamide - Nitrotoluene - Benzenesulfonyl group - Nitrobenzene - Aminotoluene - Aniline or substituted anilines - Nitroaromatic compound - Toluene - Organosulfonic acid amide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Organic zwitterion - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the 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: 271.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 271.063 Da
• Monoisotopic Mass: 271.063 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 423.000
• 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