About 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine
6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine (PubChem CID 174472540) has the molecular formula C21H23ClFIN4O5S
and a molecular weight of 624.86 g/mol. Its IUPAC name is 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine.
Molecular Properties
| Compound Name | 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine |
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| PubChem CID | 174472540 |
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| Molecular Formula | C21H23ClFIN4O5S |
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| Molecular Weight | 624.86 g/mol |
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| Exact Mass | 624.01 |
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| IUPAC Name | 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine |
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| SMILES | CONC1CC1.CS(=O)(=O)CCn1cnc2c(F)c(Nc3ccc(I)cc3Cl)c(C(=O)O)cc21 |
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| InChI | InChI=1S/C17H14ClFIN3O4S.C4H9NO/c1-28(26,27)5-4-23-8-21-16-13(23)7-10(17(24)25)15(14(16)19)22-12-3-2-9(20)6-11(12)18;1-6-5-4-2-3-4/h2-3,6-8,22H,4-5H2,1H3,(H,24,25);4-5H,2-3H2,1H3 |
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| InChIKey | ZFDDMNWRYYYOOP-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 122.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 624.86 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine?
The IUPAC name of 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine (CID 174472540) is 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine.
What is the SMILES notation for 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine?
The canonical SMILES for 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine is CONC1CC1.CS(=O)(=O)CCn1cnc2c(F)c(Nc3ccc(I)cc3Cl)c(C(=O)O)cc21.
What is the InChIKey of 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine?
The InChIKey is ZFDDMNWRYYYOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFIN3O4S.C4H9NO/c1-28(26,27)5-4-23-8-21-16-13(23)7-10(17(24)25)15(14(16)19)22-12-3-2-9(20)6-11(12)18;1-6-5-4-2-3-4/h2-3,6-8,22H,4-5H2,1H3,(H,24,25);4-5H,2-3H2,1H3.
What are the key properties of 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine?
6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine has a molecular weight of 624.86 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine is sourced from PubChem (CID 174472540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).