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sulfanitran   Click here for help

GtoPdb Ligand ID: 13897

Compound class: Synthetic organic
Comment: Sulfanitran is a sulfonamide antimicrobial compound. It is used principally in veterinary practice to treat disease of the intestinal tract caused by coccidian protozoa.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 126.79
Molecular weight 335.34
XLogP 0.38
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
Isomeric SMILES CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)
InChI Key GWBPFRGXNGPPMF-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(4-acetamidophenyl)sulfonylamino]-N-hydroxybenzeneamine oxide
International Nonproprietary Names Click here for help
INN number INN
1868 sulfanitran
Database Links Click here for help
CAS Registry No. 122-16-7 (source: Scifinder)
ChEBI CHEBI:114204
ChEMBL Ligand CHEMBL493636
DrugBank Ligand DB11463
PubChem CID 5334
Search Google for chemical match using the InChIKey GWBPFRGXNGPPMF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GWBPFRGXNGPPMF
Search PubMed clinical trials sulfanitran
Search PubMed titles sulfanitran
Search PubMed titles/abstracts sulfanitran
UniChem Compound Search for chemical match using the InChIKey GWBPFRGXNGPPMF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GWBPFRGXNGPPMF-UHFFFAOYSA-N