About [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid
[(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid (PubChem CID 71030075) has the molecular formula C23H17Cl2N4O4PS
and a molecular weight of 547.36 g/mol. Its IUPAC name is [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid.
Molecular Properties
| Compound Name | [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid |
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| PubChem CID | 71030075 |
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| Molecular Formula | C23H17Cl2N4O4PS |
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| Molecular Weight | 547.36 g/mol |
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| Exact Mass | 546.01 |
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| IUPAC Name | [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid |
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| SMILES | O=S(=O)(c1cc(Cl)cc(Cl)c1)N(CPO)c1ccc2c(ccn2-c2cc(-c3ncco3)ccn2)c1 |
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| InChI | InChI=1S/C23H17Cl2N4O4PS/c24-17-11-18(25)13-20(12-17)35(31,32)29(14-34-30)19-1-2-21-15(9-19)4-7-28(21)22-10-16(3-5-26-22)23-27-6-8-33-23/h1-13,30,34H,14H2 |
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| InChIKey | DGLQHHHTSKCPSN-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 101.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.36 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid?
The IUPAC name of [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid (CID 71030075) is [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid.
What is the SMILES notation for [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid?
The canonical SMILES for [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid is O=S(=O)(c1cc(Cl)cc(Cl)c1)N(CPO)c1ccc2c(ccn2-c2cc(-c3ncco3)ccn2)c1.
What is the InChIKey of [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid?
The InChIKey is DGLQHHHTSKCPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N4O4PS/c24-17-11-18(25)13-20(12-17)35(31,32)29(14-34-30)19-1-2-21-15(9-19)4-7-28(21)22-10-16(3-5-26-22)23-27-6-8-33-23/h1-13,30,34H,14H2.
What are the key properties of [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid?
[(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid has a molecular weight of 547.36 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichlorophenyl)sulfonyl-[1-[4-(1,3-oxazol-2-yl)-2-pyridinyl]indol-5-yl]amino]methylphosphinous acid is sourced from PubChem (CID 71030075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).