N-4-Methanesulfonamidephenylboronic acid (contains varying amounts of Anhydride) - ≥95% , CAS No.380430-57-9

CAS: 380430-57-9 Cat. No.: I170023 Molecular Weight: 215.03 EC Number: 687-024-0

GRADE & PURITY ≥95%

Synonyms

[4-[(Methanesulfonyl)amino]phenyl]boronic acid (contains varying amounts of Anhydride) | 4-Methylsulfonylaminophenylboronic acid (contains varying amounts of Anhydride) | 4-(Methanesulfonylamino)phenylboronic acid (contains varying amounts of Anhydride) |

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Reactant for preparation of:

Potent and selective inhibitors of IKK-β

Inhibitors for treatment of osteoporosis

Inhibitors of human farnesyl pyrophosphate synthase

Suzuki-type Pd(0) coupling reactions in the synthesis of 2-arylpurines as Cdk inhibitors

Specifications

Synonyms

[4-[(Methanesulfonyl)amino]phenyl]boronic acid (contains varying amounts of Anhydride) | 4-Methylsulfonylaminophenylboronic acid (contains varying amounts of Anhydride) | 4-(Methanesulfonylamino)phenylboronic acid (contains varying amounts of Anhydride) |

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)NS(=O)(=O)C)(O)O
• IUPAC Name: [4-(methanesulfonamido)phenyl]boronic acid
• InChIKey: NDVJJEADFLTFCD-UHFFFAOYSA-N
• INCHI: 1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
• Isomeric SMILES: B(C1=CC=C(C=C1)NS(=O)(=O)C)(O)O
• WGK Germany: 1
• Molecular Weight: 215.03
• Reaxy-Rn: 9326304
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9326304&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Boronic acids Organic metalloid salts Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organoboron compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

• Melt Point(°C): 148-154°
• Molecular Weight: 215.040 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 215.042 Da
• Monoisotopic Mass: 215.042 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 266.000
• 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

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