About N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide
N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 134181151) has the molecular formula C27H25FN4O3S2
and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide |
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| PubChem CID | 134181151 |
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| Molecular Formula | C27H25FN4O3S2 |
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| Molecular Weight | 536.65 g/mol |
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| Exact Mass | 536.14 |
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| IUPAC Name | N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide |
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| SMILES | CCc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1 |
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| InChI | InChI=1S/C27H25FN4O3S2/c1-4-19-15-29-26-22(11-16(2)12-23(26)31-19)27-32-25-17(3)13-20(14-24(25)36-27)35-10-9-30-37(33,34)21-7-5-18(28)6-8-21/h5-8,11-15,30H,4,9-10H2,1-3H3 |
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| InChIKey | KLVKZINGGHTVEQ-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 94.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.65 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide (CID 134181151) is N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide is CCc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is KLVKZINGGHTVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S2/c1-4-19-15-29-26-22(11-16(2)12-23(26)31-19)27-32-25-17(3)13-20(14-24(25)36-27)35-10-9-30-37(33,34)21-7-5-18(28)6-8-21/h5-8,11-15,30H,4,9-10H2,1-3H3.
What are the key properties of N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 536.65 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 134181151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).