Pentanamide, 5-((aminoiminomethyl)amino)-2-(((4-methylphenyl)sulfonyl)amino)-, (S)- , CAS No.2788-82-1

CAS: 2788-82-1 Cat. No.: P1056807 Molecular Weight: 327.410

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
• InChIKey: BCQIMMGLHQSLBH-NSHDSACASA-N
• INCHI: 1S/C13H21N5O3S/c1-9-4-6-10(7-5-9)22(20,21)18-11(12(14)19)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8H2,1H3,(H2,14,19)(H4,15,16,17)/t11-/m0/s1
• Molecular Weight: 327.410

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Alpha amino acids and derivatives Benzenesulfonyl compounds Organosulfonamides Fatty amides Aminosulfonyl compounds Primary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Benzenesulfonyl group - Fatty acyl - Organosulfonic acid amide - Fatty amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Primary carboxylic acid amide - Guanidine - Carboxamide group - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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: 327.410 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 327.137 Da
• Monoisotopic Mass: 327.137 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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