SB399885   Click here for help

GtoPdb Ligand ID: 3241

Synonyms: SB 399885 | SB-399,885 | SB-399885
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 88.28
Molecular weight 445.06
XLogP 3.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Cl)cc(c1OC)Cl
Isomeric SMILES COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Cl)cc(c1OC)Cl
InChI InChI=1S/C18H21Cl2N3O4S/c1-26-17-4-3-13(11-16(17)23-7-5-21-6-8-23)28(24,25)22-15-10-12(19)9-14(20)18(15)27-2/h3-4,9-11,21-22H,5-8H2,1-2H3
InChI Key ATKZKAYWARYLBW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-(piperazin-1-yl)benzene-1-sulfonamide
Synonyms Click here for help
SB 399885 | SB-399,885 | SB-399885
Database Links Click here for help
CAS Registry No. 402713-80-8 (source: Scifinder)
ChEMBL Ligand CHEMBL1210710
GtoPdb PubChem SID 178100292
PubChem CID 6918649
Search Google for chemical match using the InChIKey ATKZKAYWARYLBW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ATKZKAYWARYLBW
UniChem Compound Search for chemical match using the InChIKey ATKZKAYWARYLBW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ATKZKAYWARYLBW-UHFFFAOYSA-N
Wikipedia SB-399,885

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Tocris
SB 399885 hydrochloride (links to external site)
Cat. No. 3189