N-[(4-MEthylphenyl)sulfonyl]-l-tryptophan - ≥97% , CAS No.67850-42-4

CAS: 67850-42-4 Cat. No.: N770693 PubChem CID: 1190064

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
• InChIKey: LFRLEBFHLCJPDU-KRWDZBQOSA-N
• INCHI: 1S/C18H18N2O4S/c1-12-6-8-14(9-7-12)25(23,24)20-17(18(21)22)10-13-11-19-16-5-3-2-4-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/t17-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
• Alternate CAS: 67850-42-4
• PubChem CID: 1190064

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: 3-alkylindoles Alpha amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Substituted pyrroles Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Organic oxides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-toluenesulfonamide - Alpha-amino acid or derivatives - Benzenesulfonamide - 3-alkylindole - Indole - Indole or derivatives - Benzenesulfonyl group - Substituted pyrrole - Organosulfonic acid amide - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic 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: 358.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 358.099 Da
• Monoisotopic Mass: 358.099 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 566.000
• 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