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CEL : Summary
Code
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CEL
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One-letter code
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X
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Molecule name
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4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE
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Systematic names
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Formula
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C17 H14 F3 N3 O2 S
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Formal charge
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0
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Molecular weight
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381.372 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N |
SMILES
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CACTVS |
3.341 |
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F |
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IUPAC InChI | InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) |
IUPAC InChI key | RZEKVGVHFLEQIL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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40 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2003-03-20
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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