About 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide
4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide (PubChem CID 54114727) has the molecular formula C29H29FN4O4S
and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide |
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| PubChem CID | 54114727 |
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| Molecular Formula | C29H29FN4O4S |
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| Molecular Weight | 548.64 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)c2ccc(F)cc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1 |
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| InChI | InChI=1S/C29H29FN4O4S/c1-37-28-17-22(9-16-27(28)38-19-20-5-3-2-4-6-20)26(34-24-12-7-21(8-13-24)29(31)32)18-33-39(35,36)25-14-10-23(30)11-15-25/h2-17,26,33-34H,18-19H2,1H3,(H3,31,32) |
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| InChIKey | NJOCQAIMSQPNOE-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 126.53 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 548.64 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide (CID 54114727) is 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)c2ccc(F)cc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide?
The InChIKey is NJOCQAIMSQPNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S/c1-37-28-17-22(9-16-27(28)38-19-20-5-3-2-4-6-20)26(34-24-12-7-21(8-13-24)29(31)32)18-33-39(35,36)25-14-10-23(30)11-15-25/h2-17,26,33-34H,18-19H2,1H3,(H3,31,32).
What are the key properties of 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide?
4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide has a molecular weight of 548.64 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)sulfonylamino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54114727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).