About [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate (PubChem CID 69124309) has the molecular formula C28H32N4O7S
and a molecular weight of 568.65 g/mol. Its IUPAC name is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate.
Molecular Properties
| Compound Name | [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate |
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| PubChem CID | 69124309 |
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| Molecular Formula | C28H32N4O7S |
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| Molecular Weight | 568.65 g/mol |
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| Exact Mass | 568.20 |
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| IUPAC Name | [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate |
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| SMILES | COC(=O)Oc1ccc2c(c1)[nH]c(=O)n2CCC(C)(C)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1 |
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| InChI | InChI=1S/C28H32N4O7S/c1-28(2,14-15-32-24-13-12-21(39-27(35)38-3)17-23(24)30-26(32)34)29-18-25(33)19-8-7-9-20(16-19)31-40(36,37)22-10-5-4-6-11-22/h4-13,16-17,25,29,31,33H,14-15,18H2,1-3H3,(H,30,34) |
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| InChIKey | PSCRWZUHRZKCHL-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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| TPSA | 151.75 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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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 | 568.65 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 4 |
| 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]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate?
The IUPAC name of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate (CID 69124309) is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate.
What is the SMILES notation for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate?
The canonical SMILES for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate is COC(=O)Oc1ccc2c(c1)[nH]c(=O)n2CCC(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]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate?
The InChIKey is PSCRWZUHRZKCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-28(2,14-15-32-24-13-12-21(39-27(35)38-3)17-23(24)30-26(32)34)29-18-25(33)19-8-7-9-20(16-19)31-40(36,37)22-10-5-4-6-11-22/h4-13,16-17,25,29,31,33H,14-15,18H2,1-3H3,(H,30,34).
What are the key properties of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate?
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate has a molecular weight of 568.65 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 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]-2-oxo-3H-benzimidazol-5-yl] methyl carbonate is sourced from PubChem (CID 69124309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).