1-({4-[2-(Acetylamino)ethyl]phenyl}sulfonyl)proline , CAS No.1008050-98-3

CAS: 1008050-98-3 Cat. No.: A1006077 Molecular Weight: 340.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NCCC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)O
• IUPAC Name: 1-[4-(2-acetamidoethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• InChIKey: XPEXNZLQPDWWRS-UHFFFAOYSA-N
• INCHI: 1S/C15H20N2O5S/c1-11(18)16-9-8-12-4-6-13(7-5-12)23(21,22)17-10-2-3-14(17)15(19)20/h4-7,14H,2-3,8-10H2,1H3,(H,16,18)(H,19,20)
• Molecular Weight: 340.400

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 Alpha amino acids and derivatives
            • Level7 Proline 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 - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: N-acetyl-2-arylethylamines Benzenesulfonamides Benzenesulfonyl compounds Pyrrolidine carboxylic acids Organosulfonamides Sulfonyls Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - N-acetyl-2-arylethylamine - Benzenesulfonamide - Benzenesulfonyl group - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 340.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 340.109 Da
• Monoisotopic Mass: 340.109 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 535.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1