chempirical

Agi6780

C21H18F3N3O3S2CAS 1432660-47-3481.51 g/mol

Open in Covalent MOL file
NHSOOSNHONHFFF
Alkyl halideSulfonamideUrea

Properties

Molecular formula
C21H18F3N3O3S2
Molar mass
481.51 g/mol
Exact mass
481.0742 Da
logP
5.52Crippen estimate
Polar surface area
87.3 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
6

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
1432660-47-3
SMILES
C1CC1NS(=O)(=O)C2=CC(=C(C=C2)C3=CSC=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F
InChIKey
CCAWRGNYALGPQH-UHFFFAOYSA-N
InChI
InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)

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Work with Agi6780

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

3-(Trifluoromethyl)phenylthiourea1736-70-532 % similar Benzenesulfonamide, 5-(phenylsulfonyl)-N-4-piperidinyl-2-(trifluoromethyl)-915759-45-431 % similar Flufenamic acid530-78-931 % similar [3-(Trifluoromethyl)phenyl]acetic acid351-35-930 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook