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- ChemComp-PK4: 2-fluoro-N,3-dimethylbenzene-1-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: PK4
NameName: 2-fluoro-N,3-dimethylbenzene-1-sulfonamide

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Chemical information

Composition
Formula: C8H10FNO2S / Number of atoms: 23 / Formula weight: 203.234 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PK4 / Ideal coordinates details: Corina
History
Create componentAug 12, 2019
Initial releaseSep 30, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CNS(c1c(c(C)ccc1)F)(=O)=O
CACTVS 3.385CN[S](=O)(=O)c1cccc(C)c1F
OpenEye OEToolkits 2.0.6Cc1cccc(c1F)S(=O)(=O)NC

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SMILES CANONICAL

CACTVS 3.385CN[S](=O)(=O)c1cccc(C)c1F
OpenEye OEToolkits 2.0.6Cc1cccc(c1F)S(=O)(=O)NC

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InChI

InChI 1.03InChI=1S/C8H10FNO2S/c1-6-4-3-5-7(8(6)9)13(11,12)10-2/h3-5,10H,1-2H3

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InChIKey

InChI 1.03PXJRMCHXJXWNJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-N,3-dimethylbenzene-1-sulfonamide
OpenEye OEToolkits 2.0.62-fluoranyl-~{N},3-dimethyl-benzenesulfonamide

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PDB entries

Showing all 5 items

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