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- ChemComp-WP8: 4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfo... -

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Basic information

EntryDatabase: PDB chemical components / ID: WP8
NameName: 4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C12H14ClN3O2S / Number of atoms: 33 / Formula weight: 299.776 / Formal charge: 0
Others

7g1o

Type: non-polymer / PDB classification: HETAIN / Three letter code: WP8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1O
History
Create componentMay 15, 2023
Initial releaseJun 14, 2023
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 12.01O=S(=O)(Nc1ccnn1C)c1cc(C)c(Cl)cc1C
CACTVS 3.385Cn1nccc1N[S](=O)(=O)c2cc(C)c(Cl)cc2C
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)C)S(=O)(=O)Nc2ccnn2C

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SMILES CANONICAL

CACTVS 3.385Cn1nccc1N[S](=O)(=O)c2cc(C)c(Cl)cc2C
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)C)S(=O)(=O)Nc2ccnn2C

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InChI

InChI 1.06InChI=1S/C12H14ClN3O2S/c1-8-7-11(9(2)6-10(8)13)19(17,18)15-12-4-5-14-16(12)3/h4-7,15H,1-3H3

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InChIKey

InChI 1.06ZWMLTZRACFJOBJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.74-chloranyl-2,5-dimethyl-~{N}-(2-methylpyrazol-3-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-7g1o:
Crystal Structure of human FABP4 in complex with 4-chloro-2,5-dimethyl-N-(2-methylpyrazol-3-yl)benzenesulfonamide, i.e. SMILES S(=O)(=O)(NC1=CC=NN1C)c1cc(c(cc1C)Cl)C with IC50=0.146 microM

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