About [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
[2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (PubChem CID 171543161) has the molecular formula C25H40FIN4O5S2
and a molecular weight of 686.65 g/mol. Its IUPAC name is [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.
Molecular Properties
| Compound Name | [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium |
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| PubChem CID | 171543161 |
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| Molecular Formula | C25H40FIN4O5S2 |
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| Molecular Weight | 686.65 g/mol |
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| Exact Mass | 686.15 |
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| IUPAC Name | [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium |
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| SMILES | CN(C)CC[C@H](CSC1CCCCC1)Nc1ccc(S(=O)(=O)NC(=O)C2(F)CCCCC2)cc1[I-][N+](=O)O |
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| InChI | InChI=1S/C25H40FIN4O5S2/c1-30(2)16-13-19(18-37-20-9-5-3-6-10-20)28-23-12-11-21(17-22(23)27-31(33)34)38(35,36)29-24(32)25(26)14-7-4-8-15-25/h11-12,17,19-20,28H,3-10,13-16,18H2,1-2H3,(H,29,32)(H,33,34)/t19-/m1/s1 |
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| InChIKey | XVMHLGKHIREHGK-LJQANCHMSA-N |
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| XLogP | 1.30 |
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| TPSA | 118.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 686.65 |
| LogP ≤ 5 | 1.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The IUPAC name of [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (CID 171543161) is [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.
What is the SMILES notation for [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The canonical SMILES for [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is CN(C)CC[C@H](CSC1CCCCC1)Nc1ccc(S(=O)(=O)NC(=O)C2(F)CCCCC2)cc1[I-][N+](=O)O.
What is the InChIKey of [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The InChIKey is XVMHLGKHIREHGK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H40FIN4O5S2/c1-30(2)16-13-19(18-37-20-9-5-3-6-10-20)28-23-12-11-21(17-22(23)27-31(33)34)38(35,36)29-24(32)25(26)14-7-4-8-15-25/h11-12,17,19-20,28H,3-10,13-16,18H2,1-2H3,(H,29,32)(H,33,34)/t19-/m1/s1.
What are the key properties of [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
[2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium has a molecular weight of 686.65 g/mol, XLogP of 1.30, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is sourced from PubChem (CID 171543161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).