N1-(2-methylpropyl)-4-(morpholine-4-sulfonyl)benzene-1,2-diamine - ≥98% , CAS No.561002-07-1

CAS: 561002-07-1 Cat. No.: N988472 Molecular Weight: 313.420 EC Number: 984-962-5

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)CNC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)N
• IUPAC Name: 1-N-(2-methylpropyl)-4-morpholin-4-ylsulfonylbenzene-1,2-diamine
• InChIKey: PKINEYBHSHYABH-UHFFFAOYSA-N
• INCHI: 1S/C14H23N3O3S/c1-11(2)10-16-14-4-3-12(9-13(14)15)21(18,19)17-5-7-20-8-6-17/h3-4,9,11,16H,5-8,10,15H2,1-2H3
• Molecular Weight: 313.420

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: Benzenesulfonyl compounds Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Organosulfonamides Morpholines Sulfonyls Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Oxacycle - Secondary amine - Ether - Dialkyl ether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Primary amine - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic 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: 313.420 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 313.146 Da
• Monoisotopic Mass: 313.146 Da
• Topological Polar Surface Area: 93.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 416.000
• 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