About (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
(Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide (PubChem CID 70681913) has the molecular formula C27H35ClN6O5S
and a molecular weight of 591.13 g/mol. Its IUPAC name is (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide.
Molecular Properties
| Compound Name | (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide |
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| PubChem CID | 70681913 |
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| Molecular Formula | C27H35ClN6O5S |
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| Molecular Weight | 591.13 g/mol |
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| Exact Mass | 590.21 |
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| IUPAC Name | (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide |
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| SMILES | [H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)NCc2ccc(OC)c(N)c2)CC1 |
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| InChI | InChI=1S/C27H35ClN6O5S/c1-27(8-9-27)18-39-25(26(35)32-21-5-3-4-20(28)15-21)23(16-29)33-10-12-34(13-11-33)40(36,37)31-17-19-6-7-24(38-2)22(30)14-19/h3-7,14-16,29,31H,8-13,17-18,30H2,1-2H3,(H,32,35)/b25-23-,29-16+ |
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| InChIKey | IFXFZRFLZSPXHF-RWQRZFEZSA-N |
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| XLogP | 3.20 |
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| TPSA | 150.08 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 591.13 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?
The IUPAC name of (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide (CID 70681913) is (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide.
What is the SMILES notation for (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?
The canonical SMILES for (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide is [H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)NCc2ccc(OC)c(N)c2)CC1.
What is the InChIKey of (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?
The InChIKey is IFXFZRFLZSPXHF-RWQRZFEZSA-N. The full InChI is InChI=1S/C27H35ClN6O5S/c1-27(8-9-27)18-39-25(26(35)32-21-5-3-4-20(28)15-21)23(16-29)33-10-12-34(13-11-33)40(36,37)31-17-19-6-7-24(38-2)22(30)14-19/h3-7,14-16,29,31H,8-13,17-18,30H2,1-2H3,(H,32,35)/b25-23-,29-16+.
What are the key properties of (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?
(Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide has a molecular weight of 591.13 g/mol, XLogP of 3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(3-amino-4-methoxyphenyl)methylsulfamoyl]piperazin-1-yl]-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide is sourced from PubChem (CID 70681913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).