About N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide
N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 58215328) has the molecular formula C27H29ClFN5O3S
and a molecular weight of 558.08 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide |
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| PubChem CID | 58215328 |
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| Molecular Formula | C27H29ClFN5O3S |
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| Molecular Weight | 558.08 g/mol |
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| Exact Mass | 557.17 |
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| IUPAC Name | N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide |
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| SMILES | C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccnc3Cl)cc2)CC1)N1CCCc2cc(F)ccc21 |
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| InChI | InChI=1S/C27H29ClFN5O3S/c1-19(34-13-3-4-20-18-21(29)6-11-25(20)34)27(35)33-16-14-32(15-17-33)22-7-9-23(10-8-22)38(36,37)31-24-5-2-12-30-26(24)28/h2,5-12,18-19,31H,3-4,13-17H2,1H3/t19-/m0/s1 |
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| InChIKey | CJFUAPDRPIHWCV-IBGZPJMESA-N |
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| XLogP | 4.16 |
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| TPSA | 85.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 558.08 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide (CID 58215328) is N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccnc3Cl)cc2)CC1)N1CCCc2cc(F)ccc21.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is CJFUAPDRPIHWCV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29ClFN5O3S/c1-19(34-13-3-4-20-18-21(29)6-11-25(20)34)27(35)33-16-14-32(15-17-33)22-7-9-23(10-8-22)38(36,37)31-24-5-2-12-30-26(24)28/h2,5-12,18-19,31H,3-4,13-17H2,1H3/t19-/m0/s1.
What are the key properties of N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?
N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 558.08 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 58215328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).