A-867744   Click here for help

GtoPdb Ligand ID: 3986

Synonyms: A 867744 | A867744
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 90.02
Molecular weight 402.08
XLogP 4.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)Cl
Isomeric SMILES CCC(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)Cl
InChI InChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChI Key ABACVOXFUHDKNZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[5-(4-chlorophenyl)-2-methyl-3-propanoyl-1H-pyrrol-1-yl]benzene-1-sulfonamide
Synonyms Click here for help
A 867744 | A867744
Database Links Click here for help
CAS Registry No. 1000279-69-5 (source: Scifinder)
ChEMBL Ligand CHEMBL490153
GtoPdb PubChem SID 178100812
PubChem CID 23642319
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Tocris
A 867744
Cat. No. 4571