KB-74935   Click here for help

GtoPdb Ligand ID: 7370

Synonyms: KB 74935
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 92.09
Molecular weight 479.07
XLogP 4.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(c(c1)C(F)(F)F)N1CCN(C(C1)C)S(=O)(=O)c1ccc(cc1Cl)C(=O)N
Isomeric SMILES Fc1ccc(c(c1)C(F)(F)F)N1CCN([C@@H](C1)C)S(=O)(=O)c1ccc(cc1Cl)C(=O)N
InChI InChI=1S/C19H18ClF4N3O3S/c1-11-10-26(16-4-3-13(21)9-14(16)19(22,23)24)6-7-27(11)31(29,30)17-5-2-12(18(25)28)8-15(17)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,28)/t11-/m1/s1
InChI Key OMWNFYWEMXUREB-LLVKDONJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzamide
Synonyms Click here for help
KB 74935
Database Links Click here for help
CAS Registry No. 946398-78-3 (source: Scifinder)
ChEMBL Ligand CHEMBL550175
GtoPdb PubChem SID 178103942
PubChem CID 44160268
RCSB PDB Ligand 33T
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