methyl (4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)carbamate , CAS No.188558-76-1

CAS: 188558-76-1 Cat. No.: M937928 Molecular Weight: 336.370

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)OC)C
• IUPAC Name: methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamate
• InChIKey: VDJJZDDUUQPLLY-UHFFFAOYSA-N
• INCHI: 1S/C14H16N4O4S/c1-9-8-10(2)16-13(15-9)18-23(20,21)12-6-4-11(5-7-12)17-14(19)22-3/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
• Molecular Weight: 336.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Pyrimidines and pyrimidine derivatives Organosulfonamides Heteroaromatic compounds Carbamate esters Aminosulfonyl compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzenesulfonamide - Benzenesulfonyl group - Pyrimidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbamic acid ester - Aminosulfonyl compound - Heteroaromatic compound - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 336.370 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 336.089 Da
• Monoisotopic Mass: 336.089 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 489.000
• 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