About [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate (PubChem CID 69125966) has the molecular formula C29H34N4O6S
and a molecular weight of 566.68 g/mol. Its IUPAC name is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate.
Molecular Properties
| Compound Name | [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate |
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| PubChem CID | 69125966 |
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| Molecular Formula | C29H34N4O6S |
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| Molecular Weight | 566.68 g/mol |
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| Exact Mass | 566.22 |
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| IUPAC Name | [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate |
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| SMILES | CCOC(=O)Oc1ccc2c(c1)ncn2CCC(C)(C)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1 |
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| InChI | InChI=1S/C29H34N4O6S/c1-4-38-28(35)39-23-13-14-26-25(18-23)30-20-33(26)16-15-29(2,3)31-19-27(34)21-9-8-10-22(17-21)32-40(36,37)24-11-6-5-7-12-24/h5-14,17-18,20,27,31-32,34H,4,15-16,19H2,1-3H3 |
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| InChIKey | HNFXFINIGXQBMX-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 131.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.68 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate?
The IUPAC name of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate (CID 69125966) is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate.
What is the SMILES notation for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate?
The canonical SMILES for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate is CCOC(=O)Oc1ccc2c(c1)ncn2CCC(C)(C)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate?
The InChIKey is HNFXFINIGXQBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-4-38-28(35)39-23-13-14-26-25(18-23)30-20-33(26)16-15-29(2,3)31-19-27(34)21-9-8-10-22(17-21)32-40(36,37)24-11-6-5-7-12-24/h5-14,17-18,20,27,31-32,34H,4,15-16,19H2,1-3H3.
What are the key properties of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate?
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate has a molecular weight of 566.68 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate is sourced from PubChem (CID 69125966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).