About N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 74539044) has the molecular formula C29H20ClFN6O2S
and a molecular weight of 571.04 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide |
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| PubChem CID | 74539044 |
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| Molecular Formula | C29H20ClFN6O2S |
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| Molecular Weight | 571.04 g/mol |
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| Exact Mass | 570.10 |
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| IUPAC Name | N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide |
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| SMILES | O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(Cn5cncn5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1 |
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| InChI | InChI=1S/C29H20ClFN6O2S/c30-29-28(36-40(38,39)24-8-6-23(31)7-9-24)14-22(15-34-29)21-5-10-27-26(13-21)25(11-12-33-27)20-3-1-19(2-4-20)16-37-18-32-17-35-37/h1-15,17-18,36H,16H2 |
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| InChIKey | MNZKMJAACZQCQH-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 102.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.04 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 74539044) is N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(Cn5cncn5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is MNZKMJAACZQCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClFN6O2S/c30-29-28(36-40(38,39)24-8-6-23(31)7-9-24)14-22(15-34-29)21-5-10-27-26(13-21)25(11-12-33-27)20-3-1-19(2-4-20)16-37-18-32-17-35-37/h1-15,17-18,36H,16H2.
What are the key properties of N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 571.04 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 74539044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).