About (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 178184331) has the molecular formula C38H52NO2PS
and a molecular weight of 617.88 g/mol. Its IUPAC name is (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 178184331 |
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| Molecular Formula | C38H52NO2PS |
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| Molecular Weight | 617.88 g/mol |
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| Exact Mass | 617.35 |
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| IUPAC Name | (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide |
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| SMILES | COc1ccc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1 |
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| InChI | InChI=1S/C38H52NO2PS/c1-36(2,3)43(40)39-35(31-9-11-32(41-4)12-10-31)33-7-5-6-8-34(33)42(37-19-25-13-26(20-37)15-27(14-25)21-37)38-22-28-16-29(23-38)18-30(17-28)24-38/h5-12,25-30,35,39H,13-24H2,1-4H3/t25?,26?,27?,28?,29?,30?,35-,37?,38?,42?,43-/m1/s1 |
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| InChIKey | QXPSGJQKOZSRTF-AUQQFAKASA-N |
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| XLogP | 8.88 |
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| TPSA | 38.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.88 |
| LogP ≤ 5 | 8.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 178184331) is (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is COc1ccc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QXPSGJQKOZSRTF-AUQQFAKASA-N. The full InChI is InChI=1S/C38H52NO2PS/c1-36(2,3)43(40)39-35(31-9-11-32(41-4)12-10-31)33-7-5-6-8-34(33)42(37-19-25-13-26(20-37)15-27(14-25)21-37)38-22-28-16-29(23-38)18-30(17-28)24-38/h5-12,25-30,35,39H,13-24H2,1-4H3/t25?,26?,27?,28?,29?,30?,35-,37?,38?,42?,43-/m1/s1.
What are the key properties of (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 617.88 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178184331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).