About [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate
[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate (PubChem CID 18684969) has the molecular formula C30H34ClN3O6S
and a molecular weight of 600.14 g/mol. Its IUPAC name is [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate |
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| PubChem CID | 18684969 |
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| Molecular Formula | C30H34ClN3O6S |
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| Molecular Weight | 600.14 g/mol |
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| Exact Mass | 599.19 |
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| IUPAC Name | [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate |
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| SMILES | COc1ccc(C(=O)N(CCC(C)C)Cc2nc3ccccc3n2Cc2cccc(OS(C)(=O)=O)c2)c(Cl)c1OC |
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| InChI | InChI=1S/C30H34ClN3O6S/c1-20(2)15-16-33(30(35)23-13-14-26(38-3)29(39-4)28(23)31)19-27-32-24-11-6-7-12-25(24)34(27)18-21-9-8-10-22(17-21)40-41(5,36)37/h6-14,17,20H,15-16,18-19H2,1-5H3 |
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| InChIKey | XZWIBJFXGPZGDI-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 99.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.14 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate (CID 18684969) is [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate is COc1ccc(C(=O)N(CCC(C)C)Cc2nc3ccccc3n2Cc2cccc(OS(C)(=O)=O)c2)c(Cl)c1OC.
What is the InChIKey of [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate?
The InChIKey is XZWIBJFXGPZGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O6S/c1-20(2)15-16-33(30(35)23-13-14-26(38-3)29(39-4)28(23)31)19-27-32-24-11-6-7-12-25(24)34(27)18-21-9-8-10-22(17-21)40-41(5,36)37/h6-14,17,20H,15-16,18-19H2,1-5H3.
What are the key properties of [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate?
[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate has a molecular weight of 600.14 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 18684969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).