About 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine
2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine (PubChem CID 6852123) has the molecular formula C20H32F3N7O3S
and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine.
Molecular Properties
| Compound Name | 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine |
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| PubChem CID | 6852123 |
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| Molecular Formula | C20H32F3N7O3S |
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| Molecular Weight | 507.58 g/mol |
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| Exact Mass | 507.22 |
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| IUPAC Name | 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine |
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| SMILES | NCCCN1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1 |
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| InChIKey | KGJKWHCPJPBEJP-KRWDZBQOSA-N |
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| XLogP | -0.10 |
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| TPSA | 160.14 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.58 |
| LogP ≤ 5 | -0.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine?
The IUPAC name of 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine (CID 6852123) is 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine.
What is the SMILES notation for 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine?
The canonical SMILES for 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine is NCCCN1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine?
The InChIKey is KGJKWHCPJPBEJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1.
What are the key properties of 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine?
2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine has a molecular weight of 507.58 g/mol, XLogP of -0.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-[4-(3-aminopropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine is sourced from PubChem (CID 6852123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).