About N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide
N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide (PubChem CID 142013995) has the molecular formula C25H27Cl2N5OS
and a molecular weight of 516.50 g/mol. Its IUPAC name is N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide.
Molecular Properties
| Compound Name | N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide |
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| PubChem CID | 142013995 |
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| Molecular Formula | C25H27Cl2N5OS |
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| Molecular Weight | 516.50 g/mol |
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| Exact Mass | 515.13 |
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| IUPAC Name | N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide |
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| SMILES | [H]/N=C/N(CCCc1ccccc1C(C)N(Sc1ccc(Cl)cc1)c1cc(Cl)ccc1CO)/N=N/[H] |
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| InChI | InChI=1S/C25H27Cl2N5OS/c1-18(24-7-3-2-5-19(24)6-4-14-31(17-28)30-29)32(34-23-12-10-21(26)11-13-23)25-15-22(27)9-8-20(25)16-33/h2-3,5,7-13,15,17-18,28-29,33H,4,6,14,16H2,1H3/b28-17+,30-29+ |
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| InChIKey | AJKXSICYURNCNH-UMJYARSTSA-N |
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| XLogP | 7.55 |
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| TPSA | 86.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.50 |
| LogP ≤ 5 | 7.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide?
The IUPAC name of N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide (CID 142013995) is N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide.
What is the SMILES notation for N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide?
The canonical SMILES for N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide is [H]/N=C/N(CCCc1ccccc1C(C)N(Sc1ccc(Cl)cc1)c1cc(Cl)ccc1CO)/N=N/[H].
What is the InChIKey of N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide?
The InChIKey is AJKXSICYURNCNH-UMJYARSTSA-N. The full InChI is InChI=1S/C25H27Cl2N5OS/c1-18(24-7-3-2-5-19(24)6-4-14-31(17-28)30-29)32(34-23-12-10-21(26)11-13-23)25-15-22(27)9-8-20(25)16-33/h2-3,5,7-13,15,17-18,28-29,33H,4,6,14,16H2,1H3/b28-17+,30-29+.
What are the key properties of N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide?
N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide has a molecular weight of 516.50 g/mol, XLogP of 7.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide is sourced from PubChem (CID 142013995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).