3-amino-4-chloro-N-(3-(morpholin-4-yl)propyl)benzene-1-sulfonamide - ≥95% , CAS No.848658-73-1

CAS: 848658-73-1 Cat. No.: A995318 Molecular Weight: 333.840 EC Number: 101-570-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCNS(=O)(=O)C2=CC(=C(C=C2)Cl)N
• IUPAC Name: 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
• InChIKey: SLQVIBJBYCLUBB-UHFFFAOYSA-N
• INCHI: 1S/C13H20ClN3O3S/c14-12-3-2-11(10-13(12)15)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2
• Molecular Weight: 333.840

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 Aniline and substituted anilines Chlorobenzenes Organosulfonamides Morpholines Aryl chlorides Aminosulfonyl compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Primary amine - 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: 333.840 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 333.091 Da
• Monoisotopic Mass: 333.091 Da
• Topological Polar Surface Area: 93.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 409.000
• 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