5-[(Phenylsulfonyl)amino]pentanoic acid , CAS No.133932-29-3

CAS: 133932-29-3 Cat. No.: P1339649 PubChem CID: 4158640

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)NCCCCC(=O)O
• IUPAC Name: 5-(benzenesulfonamido)pentanoic acid
• InChIKey: LMOLNMFWFNINRU-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO4S/c13-11(14)8-4-5-9-12-17(15,16)10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2,(H,13,14)
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)NCCCCC(=O)O
• PubChem CID: 4158640

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Delta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Delta amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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: 257.310 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 257.072 Da
• Monoisotopic Mass: 257.072 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 328.000
• 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