About propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate
propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 11997937) has the molecular formula C40H37Cl2N3O5S
and a molecular weight of 742.73 g/mol. Its IUPAC name is propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate.
Molecular Properties
| Compound Name | propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate |
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| PubChem CID | 11997937 |
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| Molecular Formula | C40H37Cl2N3O5S |
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| Molecular Weight | 742.73 g/mol |
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| Exact Mass | 741.18 |
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| IUPAC Name | propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate |
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| SMILES | CC(C)OC(=O)CCCCCOc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1-c1cccc(Cl)c1)nc(-c1ccccc1)n2-c1ccccc1 |
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| InChI | InChI=1S/C40H37Cl2N3O5S/c1-27(2)50-38(46)22-10-5-11-23-49-36-26-35-33(43-40(28-14-6-3-7-15-28)45(35)31-18-8-4-9-19-31)25-34(36)44-51(47,48)37-21-13-20-32(42)39(37)29-16-12-17-30(41)24-29/h3-4,6-9,12-21,24-27,44H,5,10-11,22-23H2,1-2H3 |
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| InChIKey | PPRVPFVNEHVVMC-UHFFFAOYSA-N |
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| XLogP | 10.36 |
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| TPSA | 99.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 742.73 |
| LogP ≤ 5 | 10.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate (CID 11997937) is propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate is CC(C)OC(=O)CCCCCOc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1-c1cccc(Cl)c1)nc(-c1ccccc1)n2-c1ccccc1.
What is the InChIKey of propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is PPRVPFVNEHVVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Cl2N3O5S/c1-27(2)50-38(46)22-10-5-11-23-49-36-26-35-33(43-40(28-14-6-3-7-15-28)45(35)31-18-8-4-9-19-31)25-34(36)44-51(47,48)37-21-13-20-32(42)39(37)29-16-12-17-30(41)24-29/h3-4,6-9,12-21,24-27,44H,5,10-11,22-23H2,1-2H3.
What are the key properties of propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate?
propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 742.73 g/mol, XLogP of 10.36, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 11997937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).