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- ChemComp-DMZ: 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DMZ
NameName: 4-methyl-N-methyl-N-(2-phenyl-2H-pyrazol-3-yl)benzenesulfonamide
Synonyms: DIMETHYLSULFAPHENAZOLE

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Chemical information

Composition
Formula: C17H17N3O2S / Number of atoms: 40 / Formula weight: 327.401 / Formal charge: 0
Others

1n6b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DMZ / Model coordinates PDB-ID: 1N6B
History
Create componentNov 22, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=S(=O)(c1ccc(cc1)C)N(c3ccnn3c2ccccc2)C
CACTVS 3.341CN(c1ccnn1c2ccccc2)[S](=O)(=O)c3ccc(C)cc3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)N(C)c2ccnn2c3ccccc3

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SMILES CANONICAL

CACTVS 3.341CN(c1ccnn1c2ccccc2)[S](=O)(=O)c3ccc(C)cc3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)[N@](C)c2ccnn2c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3

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InChIKey

InChI 1.03KRHPBWNETCEFGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
OpenEye OEToolkits 1.5.0N,4-dimethyl-N-(2-phenylpyrazol-3-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-1n6b:
Microsomal Cytochrome P450 2C5/3LVdH Complex with a dimethyl derivative of sulfaphenazole

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