About 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine (PubChem CID 56999932) has the molecular formula C28H40ClN5O3S
and a molecular weight of 562.18 g/mol. Its IUPAC name is 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine.
Molecular Properties
| Compound Name | 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine |
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| PubChem CID | 56999932 |
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| Molecular Formula | C28H40ClN5O3S |
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| Molecular Weight | 562.18 g/mol |
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| Exact Mass | 561.25 |
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| IUPAC Name | 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine |
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| SMILES | CC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCl)CC2)c1 |
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| InChI | InChI=1S/C28H40ClN5O3S/c1-28(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)38(36,37)33-25(12-7-17-32-27(30)31)26(35)34-18-14-21(13-16-29)15-19-34/h3-6,8-11,20-21,25,33H,7,12-19H2,1-2H3,(H4,30,31,32) |
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| InChIKey | KXLWRVHCRPVFAB-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 130.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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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 | 562.18 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine?
The IUPAC name of 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine (CID 56999932) is 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine.
What is the SMILES notation for 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine?
The canonical SMILES for 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine is CC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCl)CC2)c1.
What is the InChIKey of 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine?
The InChIKey is KXLWRVHCRPVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN5O3S/c1-28(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)38(36,37)33-25(12-7-17-32-27(30)31)26(35)34-18-14-21(13-16-29)15-19-34/h3-6,8-11,20-21,25,33H,7,12-19H2,1-2H3,(H4,30,31,32).
What are the key properties of 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine?
2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine has a molecular weight of 562.18 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine is sourced from PubChem (CID 56999932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).