Phthalylsulfacetamide - ≥95% , CAS No.131-69-1

CAS: 131-69-1 Cat. No.: P498438 Fórmula: C₁₆H₁₄N₂O₆S Peso molecular: 362.36 Número EC: 205-035-7 PubChem CID: 8574

CALIDAD & PUREZA ≥95%

Synonyms

CHEBI:135528 | HMS1613G10 | Pharmakon1600-01505728 | NSC 163977 | Oprea1_188425 | Phthalylsulfacetamide [BAN:NF] | Tamid | CCG-213977 | TSC-80 | Kalacet | SBI-0207072.P001 | 2-([(4-([Acetylamino]sulfonyl)phenyl)amino]carbonyl)benzoic acid | AB01563234_01

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

CHEBI:135528 | HMS1613G10 | Pharmakon1600-01505728 | NSC 163977 | Oprea1_188425 | Phthalylsulfacetamide [BAN:NF] | Tamid | CCG-213977 | TSC-80 | Kalacet | SBI-0207072.P001 | 2-([(4-([Acetylamino]sulfonyl)phenyl)amino]carbonyl)benzoic acid | AB01563234_01

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504751704

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751704

Sonrisas canónicas

CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2C(=O)O

IUPAC Name

2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid

InChIKey

SNWQKAWITMVCQW-UHFFFAOYSA-N

INCHI

1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)

Isómeros SMILES

CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2C(=O)O

PubChem CID

8574

Peso molecular

362.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Organosulfonic acids and derivatives Acetamides Aminosulfonyl compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Objetivos asociados (humanos)

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 362.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 362.057 Da
• Monoisotopic Mass: 362.057 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 619.000
• 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