[1-(4-CHLORO-2-FLUORO-BENZENESULFONYL)-PIPERIDIN-4-YL]-DIPHENYLMETHANOL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MDOUKOLHYKOVJV-UHFFFAOYSA-N
Smiles OC(C1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2F)(c3ccccc3)c4ccccc4
InChI
InChI=1S/C24H23ClFNO3S/c25-21-11-12-23(22(26)17-21)31(29,30)27-15-13-20(14-16-27)24(28,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,28H,13-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23ClFNO3S
Molecular Weight 459.96
AlogP 4.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 65.99
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2262073
PubChem 76333884
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