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NIM : Summary
Code 
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NIM
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One-letter code 
|
X
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Molecule name 
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4-NITRO-2-PHENOXYMETHANESULFONANILIDE
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Synonyms 
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NIMESULIDE
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Systematic names 
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Formula 
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C13 H12 N2 O5 S
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Formal charge 
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0
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Molecular weight 
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308.31 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
[O-][N+](=O)c2cc(Oc1ccccc1)c(cc2)NS(=O)(=O)C |
SMILES
|
CACTVS |
3.341 |
C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] |
Canonical SMILES
|
CACTVS |
3.341 |
C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] |
|
IUPAC InChI  | InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 |
IUPAC InChI key  | HYWYRSMBCFDLJT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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33 (21 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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2005-06-20
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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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