chempirical

Resatorvid

C15H17ClFNO4SCAS 243984-11-4361.81 g/mol

Open in Covalent MOL file
OOSOONHFCl
AlkeneAryl halideEsterSulfonamide

Properties

Molecular formula
C15H17ClFNO4S
Molar mass
361.81 g/mol
Exact mass
361.0551 Da
Melting point
54–55 °C
logP
3.26Crippen estimate
Polar surface area
72.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
243984-11-4
SMILES
CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey
LEEIJTHMHDMWLJ-CQSZACIVSA-N
InChI
InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • 1-Cyclohexene-1-carboxylic acid, 6-[[(2-chloro-4-fluorophenyl)amino]sulfonyl]-, ethyl ester, (6R)-
  • TAK 242

Work with Resatorvid

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

Ethyl 3,4-dichlorophenylglyoxylate34966-52-435 % similar Ethyl 3-fluorobenzoate451-02-532 % similar 3-(3-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester33166-77-732 % similar Ethyl 2,4-difluorobenzoate108928-00-331 % similar Ethyl 5-fluoroindole-2-carboxylate348-36-731 % similar Ethyl 6-fluoro-1H-indole-2-carboxylate348-37-831 % similar Felodipine72509-76-330 % similar Felodipine86189-69-730 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook