2-chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]acetamide , CAS No.379254-82-7

CAS: 379254-82-7 Cat. No.: C668847 Molecular Weight: 353.2 PubChem CID: 3816252

Synonyms

2-chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]acetamide | 2-Chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)-phenyl]-acetamide | 2-chloro-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide | BDBM50527167 | AKOS000115676 | SB75016 | PD169733 | EN300-0

Storage

Room temperature

Specifications

Synonyms

2-chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]acetamide | 2-Chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)-phenyl]-acetamide | 2-chloro-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide | BDBM50527167 | AKOS000115676 | SB75016 | PD169733 | EN300-0

Storage

Room temperature

Product Properties

• ALogP: 1.1

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)NC(=O)CCl)Cl
• IUPAC Name: 2-chloro-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
• InChIKey: DGQBLXIZLVFBCI-UHFFFAOYSA-N
• INCHI: 1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)NC(=O)CCl)Cl
• PubChem CID: 3816252
• Molecular Weight: 353.2

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: Benzenesulfonamides
• Alternative Parents: Anilides Benzenesulfonyl compounds N-arylamides Chlorobenzenes Organosulfonamides Aryl chlorides Morpholines Sulfonyls Chloroacetamides Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Anilide - Benzenesulfonyl group - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Organosulfonic acid amide - Chloroacetamide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxygen compound - Organopnictogen compound - Alkyl halide - Organohalogen compound - Organochloride - Alkyl chloride - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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)

GSTO1 Tchem Glutathione S-transferase omega-1 (1 Activities)

Discover Target: GSTO1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GSTO1 Tchem Glutathione transferase omega 1 (164 Activities)

Discover Target: GSTO1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 353.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 352.005 Da
• Monoisotopic Mass: 352.005 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 462.000
• 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