About N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide
N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide (PubChem CID 118351127) has the molecular formula C27H34N6O4S
and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide.
Molecular Properties
| Compound Name | N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide |
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| PubChem CID | 118351127 |
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| Molecular Formula | C27H34N6O4S |
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| Molecular Weight | 538.67 g/mol |
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| Exact Mass | 538.24 |
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| IUPAC Name | N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide |
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| SMILES | Cc1ccc(CNS(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3OC3CCC(O)C3)CC2)cc1N |
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| InChI | InChI=1S/C27H34N6O4S/c1-19-7-8-20(15-24(19)28)17-30-38(36)32-13-11-31(12-14-32)25-18-29-33(21-5-3-2-4-6-21)27(35)26(25)37-23-10-9-22(34)16-23/h2-8,15,18,22-23,30,34H,9-14,16-17,28H2,1H3 |
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| InChIKey | CKNMPCPCHLDQSW-UHFFFAOYSA-N |
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| XLogP | 1.91 |
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| TPSA | 125.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 538.67 |
| LogP ≤ 5 | 1.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide?
The IUPAC name of N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide (CID 118351127) is N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide.
What is the SMILES notation for N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide?
The canonical SMILES for N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide is Cc1ccc(CNS(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3OC3CCC(O)C3)CC2)cc1N.
What is the InChIKey of N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide?
The InChIKey is CKNMPCPCHLDQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-19-7-8-20(15-24(19)28)17-30-38(36)32-13-11-31(12-14-32)25-18-29-33(21-5-3-2-4-6-21)27(35)26(25)37-23-10-9-22(34)16-23/h2-8,15,18,22-23,30,34H,9-14,16-17,28H2,1H3.
What are the key properties of N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide?
N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide has a molecular weight of 538.67 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide is sourced from PubChem (CID 118351127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).