[(4-METHYLPHENYL)SULFONYL]PHENYLAMINE

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Synonyms
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 VLVCWODDMDGANW-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2
InChI
InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13NO2S
Molecular Weight 247.31
AlogP 2.8
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 54.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL182659
PubChem 2456
SureChEMBL SCHEMBL322990
ZINC ZINC00394899
CONTENTS