2-(4-Bromo-2-chlorophenoxy)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenylcarbamothioyl)acetamide

C₂₁H₁₉BrClN₅O₄S₂CAS 587841-73-4584.89 g/mol

Open in Covalent MOL file

Amide Aryl halide Ether Sulfonamide

Properties

Molecular formula: C₂₁H₁₉BrClN₅O₄S₂
Molar mass: 584.89 g/mol
Exact mass: 582.9750 Da
logP: 4.20Crippen estimate
Polar surface area: 122.3 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

587841-73-4

SMILES

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)COC3=C(C=C(C=C3)Br)Cl)C

InChIKey

XKZDWYDHEBCGCG-UHFFFAOYSA-N

InChI

InChI=1S/C21H19BrClN5O4S2/c1-12-9-13(2)25-20(24-12)28-34(30,31)16-6-4-15(5-7-16)26-21(33)27-19(29)11-32-18-8-3-14(22)10-17(18)23/h3-10H,11H2,1-2H3,(H,24,25,28)(H2,26,27,29,33)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-(4-Bromo-2-chlorophenoxy)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenylcarbamothioyl)acetamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sulfamethazine57-68-141 % similar 6-Bromo-2H-1,4-benzoxazin-3(4H)-one24036-52-034 % similar Sulfamerazine127-79-732 % similar 2,4-Dichlorophenoxyacetic acid hydrazide28236-62-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook