DIPHENYL-[1-(PROPANE-2-SULFONYL)-PIPERIDIN-4-YL]-METHANOL

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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 GPGPCLOVOHFUHN-UHFFFAOYSA-N
Smiles CC(C)S(=O)(=O)N1CCC(CC1)C(O)(c2ccccc2)c3ccccc3
InChI
InChI=1S/C21H27NO3S/c1-17(2)26(24,25)22-15-13-20(14-16-22)21(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,23H,13-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27NO3S
Molecular Weight 373.51
AlogP 3.16
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 2.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2262072
PubChem 76319408
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