chempirical

Xl147

C21H16N6O2S2CAS 956958-53-5448.52 g/mol

Open in Covalent MOL file
SOOHNNNHNNSN
Secondary amineSulfonamide

Properties

Molecular formula
C21H16N6O2S2
Molar mass
448.52 g/mol
Exact mass
448.0776 Da
logP
4.49Crippen estimate
Polar surface area
109.8 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
5

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
956958-53-5
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4
InChIKey
MQMKRQLTIWPEDM-UHFFFAOYSA-N
InChI
InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)

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Work with Xl147

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

N-(4-Aminophenyl)-4-methylbenzenesulfonamide6380-08-141 % similar 4-Methyl-N-(4-nitrophenyl)benzenesulfonamide734-25-837 % similar N-Benzyl-p-toluenesulfonamide1576-37-035 % similar N-Methyl-p-toluenesulfonamide640-61-935 % similar P-Toluenesulfonylhydrazide1576-35-834 % similar N-Ethyl-4-methylbenzenesulfonamide80-39-733 % similar N-Butyl-4-methylbenzenesulfonamide1907-65-933 % similar (1R,2R)-(-)-N-P-Tosyl-1,2-diphenylethylenediamine144222-34-432 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook