5-[(4-Methylpiperazin-1-yl)sulfonyl]indoline - ≥98% , CAS No.519148-71-1

CAS: 519148-71-1 Cat. No.: M1350286 Molecular Weight: 281.38 PubChem CID: 22583463

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NCC3
• IUPAC Name: 5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-indole
• InChIKey: NFVAJWLKUSHQLS-UHFFFAOYSA-N
• INCHI: 1S/C13H19N3O2S/c1-15-6-8-16(9-7-15)19(17,18)12-2-3-13-11(10-12)4-5-14-13/h2-3,10,14H,4-9H2,1H3
• Isomeric SMILES: CN1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NCC3
• PubChem CID: 22583463
• Molecular Weight: 281.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Secondary alkylarylamines N-methylpiperazines Aralkylamines Organosulfonamides Benzenoids Sulfonyls Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Secondary aliphatic/aromatic amine - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Amine - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 281.380 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 281.12 Da
• Monoisotopic Mass: 281.12 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 412.000
• 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