AZ12216052   Click here for help

GtoPdb Ligand ID: 6216

Synonyms: AZ 12216052 | AZ-12216052
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 54.4
Molecular weight 391.06
XLogP 6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(c1ccc(cc1)NC(=O)CSCc1ccc(cc1)Br)C
Isomeric SMILES CCC(c1ccc(cc1)NC(=O)CSCc1ccc(cc1)Br)C
InChI InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)
InChI Key QKUYZJOTWYRWNF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-{[(4-bromophenyl)methyl]sulfanyl}-N-[4-(butan-2-yl)phenyl]acetamide
Synonyms Click here for help
AZ 12216052 | AZ-12216052
Database Links Click here for help
CAS Registry No. 1290628-31-7 (source: Scifinder)
GtoPdb PubChem SID 178102837
PubChem CID 73755190
Search Google for chemical match using the InChIKey QKUYZJOTWYRWNF-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey QKUYZJOTWYRWNF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QKUYZJOTWYRWNF-UHFFFAOYSA-N

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Tocris
AZ 12216052 (links to external site)
Cat. No. 4832