About N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide
N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide (PubChem CID 90005535) has the molecular formula C28H35N7O5S
and a molecular weight of 581.70 g/mol. Its IUPAC name is N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide.
Molecular Properties
| Compound Name | N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide |
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| PubChem CID | 90005535 |
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| Molecular Formula | C28H35N7O5S |
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| Molecular Weight | 581.70 g/mol |
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| Exact Mass | 581.24 |
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| IUPAC Name | N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide |
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| SMILES | Cc1cc(N2CCNCC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12 |
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| InChI | InChI=1S/C28H35N7O5S/c1-20-17-27(33-15-11-29-12-16-33)31-24-8-7-21(18-23(20)24)30-28(36)19-34(22-9-13-32(2)14-10-22)41(39,40)26-6-4-3-5-25(26)35(37)38/h3-8,17-18,22,29H,9-16,19H2,1-2H3,(H,30,36) |
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| InChIKey | GHMSNKXYTKNIDJ-UHFFFAOYSA-N |
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| XLogP | 2.58 |
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| TPSA | 141.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.70 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?
The IUPAC name of N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide (CID 90005535) is N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide is Cc1cc(N2CCNCC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?
The InChIKey is GHMSNKXYTKNIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-20-17-27(33-15-11-29-12-16-33)31-24-8-7-21(18-23(20)24)30-28(36)19-34(22-9-13-32(2)14-10-22)41(39,40)26-6-4-3-5-25(26)35(37)38/h3-8,17-18,22,29H,9-16,19H2,1-2H3,(H,30,36).
What are the key properties of N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?
N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 581.70 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 90005535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).