DU 717 , CAS No.59943-31-6

CAS: 59943-31-6 Cat. No.: D1318467 PubChem CID: 43148

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: CN1CCN(CC1)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)Cl
• IUPAC Name: 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1\u03bb6,2,4-benzothiadiazine 1,1-dioxide
• InChIKey: JPZVJONKWYICFB-UHFFFAOYSA-N
• INCHI: 1S/C12H15ClN4O2S/c1-16-4-6-17(7-5-16)12-14-10-3-2-9(13)8-11(10)20(18,19)15-12/h2-3,8H,4-7H2,1H3,(H,14,15)
• 이성체 SMILES: CN1CCN(CC1)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)Cl
• 대체 CAS: 59943-31-6
• PubChem CID: 43148
• NSC 번호: 292806
• MeSH 용어: DU 717;DU-717;DU717

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Thiadiazines
      • Subclass Benzothiadiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Thiadiazines
• Subclass: Benzothiadiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-benzothiadiazine-1,1-dioxides
• Alternative Parents: N-methylpiperazines Benzenoids Aryl chlorides Organosulfonic acids and derivatives Trialkylamines Guanidines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-benzothiadiazine-1,1-dioxide - N-alkylpiperazine - N-methylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Guanidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
• 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

화학 및 물리적 특성

• 분자량: 314.790 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 314.06 Da
• Monoisotopic Mass: 314.06 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 496.000
• 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