4-(N-Benzyl-N-(4-methoxybenzyl)sulfamoyl)phenylboronic acid - ≥97% , CAS No.913835-95-7

CAS: 913835-95-7 Cat. No.: N188119 Molecular Weight: 411.3

GRADE & PURITY ≥97%

Synonyms

BS-22537 | 4-(N-Benzyl-N-(4-methoxybenzyl)sulfamoyl)phenylboronic acid | AKOS015839221 | (4-{Benzyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid | 4-[N-Benzyl-N-(4-methoxybenzyl)sulphamoyl]benzeneboronic acid | MFCD08689526 | FT-0688848 | SCHEMBL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BS-22537 | 4-(N-Benzyl-N-(4-methoxybenzyl)sulfamoyl)phenylboronic acid | AKOS015839221 | (4-{Benzyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid | 4-[N-Benzyl-N-(4-methoxybenzyl)sulphamoyl]benzeneboronic acid | MFCD08689526 | FT-0688848 | SCHEMBL

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)CC3=CC=C(C=C3)OC)(O)O
• IUPAC Name: [4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]boronic acid
• InChIKey: KVYLYENGQVBOPD-UHFFFAOYSA-N
• INCHI: 1S/C21H22BNO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14,24-25H,15-16H2,1H3
• Isomeric SMILES: B(C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)CC3=CC=C(C=C3)OC)(O)O
• Molecular Weight: 411.3
• Reaxy-Rn: 25201818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25201818&ln=

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: Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Boronic acid - Boronic acid derivative - Ether - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 411.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 411.131 Da
• Monoisotopic Mass: 411.131 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 574.000
• 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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