About [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate
[1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate (PubChem CID 18787671) has the molecular formula C32H33F2NO8S2
and a molecular weight of 661.75 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate.
Molecular Properties
| Compound Name | [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate |
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| PubChem CID | 18787671 |
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| Molecular Formula | C32H33F2NO8S2 |
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| Molecular Weight | 661.75 g/mol |
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| Exact Mass | 661.16 |
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| IUPAC Name | [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate |
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| SMILES | CC(C)(C)OC(=O)N(CC(OS(C)(=O)=O)C(F)(F)S(=O)(=O)c1ccccc1)c1cc(OCc2ccccc2)c2ccccc2c1 |
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| InChI | InChI=1S/C32H33F2NO8S2/c1-31(2,3)42-30(36)35(21-29(43-44(4,37)38)32(33,34)45(39,40)26-16-9-6-10-17-26)25-19-24-15-11-12-18-27(24)28(20-25)41-22-23-13-7-5-8-14-23/h5-20,29H,21-22H2,1-4H3 |
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| InChIKey | OOLDGSACDXYYOL-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 116.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 661.75 |
| LogP ≤ 5 | 6.57 |
| 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 [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate?
The IUPAC name of [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate (CID 18787671) is [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate.
What is the SMILES notation for [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate?
The canonical SMILES for [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate is CC(C)(C)OC(=O)N(CC(OS(C)(=O)=O)C(F)(F)S(=O)(=O)c1ccccc1)c1cc(OCc2ccccc2)c2ccccc2c1.
What is the InChIKey of [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate?
The InChIKey is OOLDGSACDXYYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2NO8S2/c1-31(2,3)42-30(36)35(21-29(43-44(4,37)38)32(33,34)45(39,40)26-16-9-6-10-17-26)25-19-24-15-11-12-18-27(24)28(20-25)41-22-23-13-7-5-8-14-23/h5-20,29H,21-22H2,1-4H3.
What are the key properties of [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate?
[1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate has a molecular weight of 661.75 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-(4-phenylmethoxynaphthalen-2-yl)amino]propan-2-yl] methanesulfonate is sourced from PubChem (CID 18787671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).