About 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate
4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate (PubChem CID 118258576) has the molecular formula C27H23FN5O4S-
and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate.
Molecular Properties
| Compound Name | 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate |
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| PubChem CID | 118258576 |
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| Molecular Formula | C27H23FN5O4S- |
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| Molecular Weight | 532.58 g/mol |
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| Exact Mass | 532.15 |
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| IUPAC Name | 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate |
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| SMILES | COc1cc(S(=O)[O-])ccc1N/C(N)=N/c1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cn1 |
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| InChI | InChI=1S/C27H24FN5O4S/c1-37-24-15-22(38(35)36)11-12-23(24)32-27(29)33-25-13-6-19(16-30-25)18-4-9-21(10-5-18)31-26(34)14-17-2-7-20(28)8-3-17/h2-13,15-16H,14H2,1H3,(H,31,34)(H,35,36)(H3,29,30,32,33)/p-1 |
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| InChIKey | CXEVUVKSONTSIR-UHFFFAOYSA-M |
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| XLogP | 4.37 |
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| TPSA | 141.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 532.58 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate?
The IUPAC name of 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate (CID 118258576) is 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate.
What is the SMILES notation for 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate?
The canonical SMILES for 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate is COc1cc(S(=O)[O-])ccc1N/C(N)=N/c1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cn1.
What is the InChIKey of 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate?
The InChIKey is CXEVUVKSONTSIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24FN5O4S/c1-37-24-15-22(38(35)36)11-12-23(24)32-27(29)33-25-13-6-19(16-30-25)18-4-9-21(10-5-18)31-26(34)14-17-2-7-20(28)8-3-17/h2-13,15-16H,14H2,1H3,(H,31,34)(H,35,36)(H3,29,30,32,33)/p-1.
What are the key properties of 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate?
4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate has a molecular weight of 532.58 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-[5-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-pyridinyl]carbamimidoyl]amino]-3-methoxybenzenesulfinate is sourced from PubChem (CID 118258576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).