About [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
[2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (PubChem CID 171542514) has the molecular formula C26H35F2IN4O5S2
and a molecular weight of 712.62 g/mol. Its IUPAC name is [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.
Molecular Properties
| Compound Name | [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium |
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| PubChem CID | 171542514 |
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| Molecular Formula | C26H35F2IN4O5S2 |
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| Molecular Weight | 712.62 g/mol |
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| Exact Mass | 712.11 |
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| IUPAC Name | [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium |
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| SMILES | CN(C)CC[C@H](CSc1ccc(F)cc1)N(C)c1ccc(S(=O)(=O)NC(=O)C2(F)CCCCC2)cc1[I-][N+](=O)O |
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| InChI | InChI=1S/C26H35F2IN4O5S2/c1-31(2)16-13-20(18-39-21-9-7-19(27)8-10-21)32(3)24-12-11-22(17-23(24)29-33(35)36)40(37,38)30-25(34)26(28)14-5-4-6-15-26/h7-12,17,20H,4-6,13-16,18H2,1-3H3,(H,30,34)(H,35,36)/t20-/m1/s1 |
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| InChIKey | DBWDSORGSLMDJX-HXUWFJFHSA-N |
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| XLogP | 1.19 |
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| TPSA | 110.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 712.62 |
| LogP ≤ 5 | 1.19 |
| H-Bond Donors ≤ 5 | 2 |
| 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)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-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)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The IUPAC name of [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (CID 171542514) is [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.
What is the SMILES notation for [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The canonical SMILES for [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is CN(C)CC[C@H](CSc1ccc(F)cc1)N(C)c1ccc(S(=O)(=O)NC(=O)C2(F)CCCCC2)cc1[I-][N+](=O)O.
What is the InChIKey of [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The InChIKey is DBWDSORGSLMDJX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35F2IN4O5S2/c1-31(2)16-13-20(18-39-21-9-7-19(27)8-10-21)32(3)24-12-11-22(17-23(24)29-33(35)36)40(37,38)30-25(34)26(28)14-5-4-6-15-26/h7-12,17,20H,4-6,13-16,18H2,1-3H3,(H,30,34)(H,35,36)/t20-/m1/s1.
What are the key properties of [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
[2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium has a molecular weight of 712.62 g/mol, XLogP of 1.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is sourced from PubChem (CID 171542514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).