Formula of 6-Methyl Sulfasalazine (C19H16N4O5S)
Identification of 6-Methyl Sulfasalazine Chemical Compound
| Chemical Formula | C19H16N4O5S |
|---|---|
| Molecular Weight | 412.41914 g/mol |
| IUPAC Name | 3-(2-{4-[(6-methylpyridin-2-yl)sulfamoyl]phenyl}hydrazin-1-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid |
| SMILES String | Cc3cccc(NS(=O)(=O)c2ccc(NN=C1C=CC(=O)C(=C1)C(O)=O)cc2)n3 |
| InChI | InChI=1S/C19H16N4O5S/c1-12-3-2-4-18(20-12)23-29(27,28)15-8-5-13(6-9-15)21-22-14-7-10-17(24)16(11-14)19(25)26/h2-11,21H,1H3,(H,20,23)(H,25,26) |
| InChIKey | VKTLSFPFAJZUIH-UHFFFAOYSA-N |
Chemical Formula Description
The 6-Methyl Sulfasalazine molecule contains a total of 45 atom(s). There are 16 Hydrogen atom(s), 19 Carbon atom(s), 4 Nitrogen atom(s), 5 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of 6-Methyl Sulfasalazine can therefore be written as:
C19H16N4O5S
The chemical formula of 6-Methyl Sulfasalazine shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 6-Methyl Sulfasalazine Molecule
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Structure Data File (SDF/MOL File) of 6-Methyl Sulfasalazine
The structure data file (SDF/MOL File) of 6-Methyl Sulfasalazine is available for download in the SDF page of 6-Methyl Sulfasalazine providing the information about the atoms, bonds, connectivity and coordinates of 6-Methyl Sulfasalazine, which is not completely available in the chemical formula representation. The 6-Methyl Sulfasalazine structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 6-Methyl Sulfasalazine
The chemical structure image of 6-Methyl Sulfasalazine is available in chemical structure page of 6-Methyl Sulfasalazine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 6-Methyl Sulfasalazine and the chemical bonds that hold the atoms together.
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Molecular weight of 6-Methyl Sulfasalazine
The molecular weight of 6-Methyl Sulfasalazine is available in molecular weight page of 6-Methyl Sulfasalazine, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 6-Methyl Sulfasalazine.
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InChI (IUPAC International Chemical Identifier) information of 6-Methyl Sulfasalazine
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 6-Methyl Sulfasalazine is:
InChI=1S/C19H16N4O5S/c1-12-3-2-4-18(20-12)23-29(27,28)15-8-5-13(6-9-15)21-22-14-7-10-17(24)16(11-14)19(25)26/h2-11,21H,1H3,(H,20,23)(H,25,26)
It can provide a standard way to encode the molecular information of 6-Methyl Sulfasalazine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 6-Methyl Sulfasalazine is:
InChIKey=VKTLSFPFAJZUIH-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 6-Methyl Sulfasalazine, but it needs to be linked to the full InChI to get back to the original structure of the 6-Methyl Sulfasalazine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 6-Methyl Sulfasalazine
The 6-Methyl Sulfasalazine compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 6-Methyl Sulfasalazine including the registry numbers is given below, if available:
- 6-Methyl Sulfasalazine
6-Methyl Sulfasalazine Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 6-Methyl Sulfasalazine? |
|---|
| C19H16N4O5S |
| How many atoms and what are they in the 6-Methyl Sulfasalazine structure? |
| 45 atom(s) - 16 Hydrogen atom(s), 19 Carbon atom(s), 4 Nitrogen atom(s), 5 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in the 6-Methyl Sulfasalazine structure? |
| 47 bond(s) - 31 non-H bond(s), 19 multiple bond(s), 6 rotatable bond(s), 7 double bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 ketone(s) (aliphatic), 1 hydrazone(s), 1 hydroxyl group(s), 1 sulfonamide(s) (thio-/dithio-), and 1 Pyridine(s) |
| What’s the molecular weight of 6-Methyl Sulfasalazine? |
| 412.41914 g/mol |
| What’s the SMILES string of 6-Methyl Sulfasalazine? |
| Cc3cccc(NS(=O)(=O)c2ccc(NN=C1C=CC(=O)C(=C1)C(O)=O)cc2)n3 |
| What’s the InChI of 6-Methyl Sulfasalazine? |
| InChI=1S/C19H16N4O5S/c1-12-3-2-4-18(20-12)23-29(27,28)15-8-5-13(6-9-15)21-22-14-7-10-17(24)16(11-14)19(25)26/h2-11,21H,1H3,(H,20,23)(H,25,26) |
| What’s the InChIKey of 6-Methyl Sulfasalazine? |
| VKTLSFPFAJZUIH-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).