About [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate
[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate (PubChem CID 67059033) has the molecular formula C29H36N2O5S2
and a molecular weight of 556.75 g/mol. Its IUPAC name is [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate.
Molecular Properties
| Compound Name | [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate |
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| PubChem CID | 67059033 |
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| Molecular Formula | C29H36N2O5S2 |
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| Molecular Weight | 556.75 g/mol |
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| Exact Mass | 556.21 |
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| IUPAC Name | [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate |
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| SMILES | CC(=O)Oc1ccccc1-c1ccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)s1 |
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| InChI | InChI=1S/C29H36N2O5S2/c1-20(32)36-26-12-8-7-11-25(26)27-13-14-28(37-27)38(34,35)31(4)19-24(33)18-30-29(2,3)17-21-15-22-9-5-6-10-23(22)16-21/h5-14,21,24,30,33H,15-19H2,1-4H3 |
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| InChIKey | SOBCMFFCQASDTC-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 95.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.75 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate?
The IUPAC name of [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate (CID 67059033) is [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate?
The canonical SMILES for [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1ccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)s1.
What is the InChIKey of [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate?
The InChIKey is SOBCMFFCQASDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5S2/c1-20(32)36-26-12-8-7-11-25(26)27-13-14-28(37-27)38(34,35)31(4)19-24(33)18-30-29(2,3)17-21-15-22-9-5-6-10-23(22)16-21/h5-14,21,24,30,33H,15-19H2,1-4H3.
What are the key properties of [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate?
[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate has a molecular weight of 556.75 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]phenyl] acetate is sourced from PubChem (CID 67059033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).