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sulfametomidine   Click here for help

GtoPdb Ligand ID: 12701

Synonyms: methofadin | sulfamethomidine
Compound class: Synthetic organic
Comment: Sulfametomidine is a sulfonamide antibacterial compound.
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 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 114.52
Molecular weight 294.33
XLogP -0.68
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 CC1=NC(=CC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)OC
Isomeric SMILES CC1=NC(=CC(=N1)OC)NS(=O)(=O)C2=CC=C(C=C2)N
InChI InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)
InChI Key QKLSCPPJEVXONT-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-amino-N-(6-methoxy-2-methylpyrimidin-4-yl)benzenesulfonamide
International Nonproprietary Names Click here for help
INN number INN
1126 sulfametomidine
Synonyms Click here for help
methofadin | sulfamethomidine
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Sulfametomidine
Other databases
CAS Registry No. 3772-76-7 (source: Scifinder)
ChEBI CHEBI:32163
ChEMBL Ligand CHEMBL485940
DrugBank Ligand DB13485
DrugCentral Ligand 2513
GtoPdb PubChem SID 483123249
PubChem CID 19596
Search Google for chemical match using the InChIKey QKLSCPPJEVXONT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QKLSCPPJEVXONT
Search PubMed clinical trials sulfametomidine
Search PubMed titles sulfametomidine
Search PubMed titles/abstracts sulfametomidine
UniChem Compound Search for chemical match using the InChIKey QKLSCPPJEVXONT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QKLSCPPJEVXONT-UHFFFAOYSA-N