3-NITRO-N-(4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE

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Search structure


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	LMSKADWWFBBOPJ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2)C(F)(F)F
InChI	InChI=1S/C13H9F3N2O4S/c14-13(15,16)9-4-6-10(7-5-9)17-23(21,22)12-3-1-2-11(8-12)18(19)20/h1-8,17H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H9F3N2O4S
Molecular Weight	346.28
AlogP	3.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	100.37
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Plasmodiophora brassicae in cabbage seedlings transplanted after soil infestation with fungus followed by compound application to soil assessed as cabbage club root disease control efficacy at 500 ug/ml measured after 35 days post fungal inoculation	Plasmodiophora brassicae	92.0 %
Antifungal activity against Plasmodiophora brassicae in cabbage seedlings transplanted after soil infestation with fungus followed by compound application to soil assessed as cabbage club root disease control efficacy at 167 ug/ml measured after 35 days post fungal inoculation	Plasmodiophora brassicae	0.0 %
Antifungal activity against Plasmodiophora brassicae in cabbage seedlings transplanted after soil infestation with fungus followed by compound application to soil assessed as cabbage club root disease control efficacy at 56 ug/ml measured after 35 days post fungal inoculation	Plasmodiophora brassicae	0.0 %
Antifungal activity against Plasmodiophora brassicae in cabbage seedlings transplanted after soil infestation with fungus followed by compound application to soil assessed as cabbage club root disease control efficacy at 19 ug/ml measured after 35 days post fungal inoculation	Plasmodiophora brassicae	0.0 %
Antifungal activity against Blumeria graminis f. sp. hordei infected compound pre-treated barley seedlings at first-leaf stage assessed as barley powdery mildew disease control values at 50 ug/ml measured after 7 days post fungal inoculation	Blumeria graminis f. sp. hordei	4.0 %
Antifungal activity against Puccinia recondita infected on compound pre-treated wheat seedlings at first-leaf stage assessed as wheat leaf rust disease control values at 50 ug/ml measured after 7 days post fungal inoculation	Puccinia recondita	87.0 %
Antifungal activity against Phytophthora capsici infected on compound pre-treated tomato seedlings at second-leaf stage assessed as tomato late blight disease control values at 50 ug/ml measured after 3 to 4 days post fungal inoculation	Phytophthora capsici	25.0 %
Antifungal activity against Botryotinia fuckeliana infected compound pre-treated tomato seedlings at second-leaf stage assessed as tomato gray mould disease control values at 50 ug/ml measured after 3 to 4 days post fungal inoculation	Botryotinia fuckeliana	3.0 %
Antifungal activity against Corticium sasaki Matsu infected compound pre-treated rice seedlings at third-leaf stage assessed as rice sheath blight disease control values at 50 ug/ml measured after 4 days post fungal inoculation	Corticium	2.0 %
Antifungal activity against Magnaporthe grisea infected on compound pre-treated rice seedlings at second-leaf stage assessed as rice blast disease control values at 50 ug/ml measured after 5 days post fungal inoculation	Magnaporthe grisea	7.0 %
Antifungal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition after 2 to 6 days	Botryotinia fuckeliana	6.2 ppm
Antifungal activity against Rhizoctonia solani assessed as mycelial growth inhibition after 2 to 6 days	Rhizoctonia solani	6.0 ppm
Antifungal activity against Phytophthora capsici assessed as mycelial growth inhibition after 2 to 6 days	Phytophthora capsici	12.1 ppm
Antifungal activity against Pythium ultimum assessed as mycelial growth inhibition after 2 to 6 days	Pythium ultimum	7.3 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL2272658
SureChEMBL	SCHEMBL5228757

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).