4-((4-Methylpiperazin-1-yl)sulfonyl)aniline - ≥95% , CAS No.21623-68-7

CAS: 21623-68-7 Cat. No.: S698094 Molecular Weight: 255.34 EC Number: 673-899-6 PubChem CID: 567261

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N
• IUPAC Name: 4-(4-methylpiperazin-1-yl)sulfonylaniline
• InChIKey: YEKKOBZSGMPECJ-UHFFFAOYSA-N
• INCHI: 1S/C11H17N3O2S/c1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11/h2-5H,6-9,12H2,1H3
• Isomeric SMILES: CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N
• PubChem CID: 567261
• Molecular Weight: 255.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines N-methylpiperazines Organosulfonamides Sulfonyls Trialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Primary amine - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
• 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

Associated Targets(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 255.340 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 255.104 Da
• Monoisotopic Mass: 255.104 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 336.000
• 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