About N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide
N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 87839669) has the molecular formula C22H18BrClN4O5S
and a molecular weight of 565.83 g/mol. Its IUPAC name is N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide |
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| PubChem CID | 87839669 |
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| Molecular Formula | C22H18BrClN4O5S |
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| Molecular Weight | 565.83 g/mol |
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| Exact Mass | 563.99 |
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| IUPAC Name | N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide |
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| SMILES | O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H](COc1cnc(Cl)c(Br)c1)Cc1c[nH]c2ccccc12 |
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| InChI | InChI=1S/C22H18BrClN4O5S/c23-18-10-16(12-26-22(18)24)33-13-15(9-14-11-25-19-6-2-1-5-17(14)19)27-34(31,32)21-8-4-3-7-20(21)28(29)30/h1-8,10-12,15,25,27H,9,13H2/t15-/m0/s1 |
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| InChIKey | UGICQXHLJPCSNE-HNNXBMFYSA-N |
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| XLogP | 4.86 |
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| TPSA | 127.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.83 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide (CID 87839669) is N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H](COc1cnc(Cl)c(Br)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is UGICQXHLJPCSNE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18BrClN4O5S/c23-18-10-16(12-26-22(18)24)33-13-15(9-14-11-25-19-6-2-1-5-17(14)19)27-34(31,32)21-8-4-3-7-20(21)28(29)30/h1-8,10-12,15,25,27H,9,13H2/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide?
N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 565.83 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 87839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).