About 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine
2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine (PubChem CID 10188033) has the molecular formula C29H32ClN5O3S
and a molecular weight of 566.13 g/mol. Its IUPAC name is 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine.
Molecular Properties
| Compound Name | 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine |
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| PubChem CID | 10188033 |
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| Molecular Formula | C29H32ClN5O3S |
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| Molecular Weight | 566.13 g/mol |
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| Exact Mass | 565.19 |
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| IUPAC Name | 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine |
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| SMILES | NC(N)=Nc1ccc(C(=O)N2CCC(N(CCCc3ccccc3)S(=O)(=O)/C=C/c3ccc(Cl)cc3)C2)cc1 |
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| InChI | InChI=1S/C29H32ClN5O3S/c30-25-12-8-23(9-13-25)17-20-39(37,38)35(18-4-7-22-5-2-1-3-6-22)27-16-19-34(21-27)28(36)24-10-14-26(15-11-24)33-29(31)32/h1-3,5-6,8-15,17,20,27H,4,7,16,18-19,21H2,(H4,31,32,33)/b20-17+ |
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| InChIKey | MDWWSCCBERGOSI-LVZFUZTISA-N |
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| XLogP | 4.39 |
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| TPSA | 122.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.13 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine?
The IUPAC name of 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine (CID 10188033) is 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine?
The canonical SMILES for 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine is NC(N)=Nc1ccc(C(=O)N2CCC(N(CCCc3ccccc3)S(=O)(=O)/C=C/c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine?
The InChIKey is MDWWSCCBERGOSI-LVZFUZTISA-N. The full InChI is InChI=1S/C29H32ClN5O3S/c30-25-12-8-23(9-13-25)17-20-39(37,38)35(18-4-7-22-5-2-1-3-6-22)27-16-19-34(21-27)28(36)24-10-14-26(15-11-24)33-29(31)32/h1-3,5-6,8-15,17,20,27H,4,7,16,18-19,21H2,(H4,31,32,33)/b20-17+.
What are the key properties of 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine?
2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine has a molecular weight of 566.13 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine is sourced from PubChem (CID 10188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).