About 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine
1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine (PubChem CID 174452303) has the molecular formula C19H17Cl2FN6O4S
and a molecular weight of 515.35 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine.
Molecular Properties
| Compound Name | 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine |
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| PubChem CID | 174452303 |
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| Molecular Formula | C19H17Cl2FN6O4S |
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| Molecular Weight | 515.35 g/mol |
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| Exact Mass | 514.04 |
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| IUPAC Name | 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine |
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| SMILES | N#C/N=C(\N)N(c1ccc(Cl)c(S(=O)(=O)NN2CCC(=O)CC2)c1O)c1cccc(F)c1Cl |
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| InChI | InChI=1S/C19H17Cl2FN6O4S/c20-12-4-5-15(28(19(24)25-10-23)14-3-1-2-13(22)16(14)21)17(30)18(12)33(31,32)26-27-8-6-11(29)7-9-27/h1-5,26,30H,6-9H2,(H2,24,25) |
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| InChIKey | KEKCQVGRUDEXNQ-UHFFFAOYSA-N |
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| XLogP | 2.63 |
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| TPSA | 152.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.35 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine (CID 174452303) is 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine is N#C/N=C(\N)N(c1ccc(Cl)c(S(=O)(=O)NN2CCC(=O)CC2)c1O)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine?
The InChIKey is KEKCQVGRUDEXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN6O4S/c20-12-4-5-15(28(19(24)25-10-23)14-3-1-2-13(22)16(14)21)17(30)18(12)33(31,32)26-27-8-6-11(29)7-9-27/h1-5,26,30H,6-9H2,(H2,24,25).
What are the key properties of 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine?
1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine has a molecular weight of 515.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine is sourced from PubChem (CID 174452303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).