Gsk837149A - ≥99% , CAS No.13616-29-0

CAS: 13616-29-0 Cat. No.: G1031641 Molecular Weight: 554.6 EC Number: 630-768-8 PubChem CID: 57519517

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC(=N4)C
• IUPAC Name: 1,3-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea
• InChIKey: RSINKZJTTORDAJ-UHFFFAOYSA-N
• INCHI: 1S/C23H22N8O5S2/c1-15-11-13-24-21(26-15)30-37(33,34)19-7-3-17(4-8-19)28-23(32)29-18-5-9-20(10-6-18)38(35,36)31-22-25-14-12-16(2)27-22/h3-14H,1-2H3,(H,24,26,30)(H,25,27,31)(H2,28,29,32)
• Isomeric SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC(=N4)C
• PubChem CID: 57519517
• Molecular Weight: 554.6

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: N-phenylureas Benzenesulfonyl compounds Pyrimidines and pyrimidine derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Ureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - N-phenylurea - Benzenesulfonyl group - Pyrimidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Urea - Organoheterocyclic compound - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 554.600 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 554.115 Da
• Monoisotopic Mass: 554.115 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 908.000
• 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