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N-[(4-MEthylphenyl)sulfonyl]-l-tryptophan - ≥97%, high purity , CAS No.67850-42-4
Basic Description
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
INCHI
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
InChIKey
LFRLEBFHLCJPDU-KRWDZBQOSA-N
Smiles
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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