NS-49   

GtoPdb Ligand ID: 481

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 100.8
Molecular weight 248.06
XLogP -0.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCC(c1cc(ccc1F)NS(=O)(=O)C)O
Isomeric SMILES NC[C@@H](c1cc(ccc1F)NS(=O)(=O)C)O
InChI InChI=1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3/t9-/m0/s1
InChI Key XYLJNMCMDOOJRW-VIFPVBQESA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[(1R)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide
Database Links
ChEMBL Ligand CHEMBL72958
GtoPdb PubChem SID 135650746
PubChem CID 9838763
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