sulfaperin   Click here for help

GtoPdb Ligand ID: 12742

Synonyms: Sulfaperine
Compound class: Synthetic organic
Comment: Sulfaperin is a sulfonamide antibacterial compound.

sulfaperin is commercially available from our sponsors

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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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 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 105.29
Molecular weight 264.31
XLogP -1.28
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=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
Isomeric SMILES CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
InChI InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
InChI Key DZQVFHSCSRACSX-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-(5-methylpyrimidin-2-yl)benzenesulfonamide
International Nonproprietary Names Click here for help
INN number INN
1399 sulfaperin
Synonyms Click here for help
Sulfaperine
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Sulfaperine
Other databases
CAS Registry No. 599-88-2 (source: Scifinder)
ChEBI CHEBI:131722
ChEMBL Ligand CHEMBL2105499
DrugBank Ligand DB13320
DrugCentral Ligand 2522
GtoPdb PubChem SID 483123290
PubChem CID 68933
Search Google for chemical match using the InChIKey DZQVFHSCSRACSX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DZQVFHSCSRACSX
Search PubMed clinical trials sulfaperin
Search PubMed titles sulfaperin
Search PubMed titles/abstracts sulfaperin
UniChem Compound Search for chemical match using the InChIKey DZQVFHSCSRACSX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DZQVFHSCSRACSX-UHFFFAOYSA-N

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MedChemExpress
Sulfaperin (links to external site)
Cat. No. HY-123315