About 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 134180972) has the molecular formula C26H23FN4O4S2
and a molecular weight of 538.63 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide |
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| PubChem CID | 134180972 |
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| Molecular Formula | C26H23FN4O4S2 |
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| Molecular Weight | 538.63 g/mol |
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| Exact Mass | 538.11 |
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| IUPAC Name | 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide |
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| SMILES | COc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1 |
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| InChI | InChI=1S/C26H23FN4O4S2/c1-15-10-20(25-21(11-15)30-23(34-3)14-28-25)26-31-24-16(2)12-18(13-22(24)36-26)35-9-8-29-37(32,33)19-6-4-17(27)5-7-19/h4-7,10-14,29H,8-9H2,1-3H3 |
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| InChIKey | PVEHCCXPQHLPHP-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 103.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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 | 538.63 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (CID 134180972) is 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide is COc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The InChIKey is PVEHCCXPQHLPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c1-15-10-20(25-21(11-15)30-23(34-3)14-28-25)26-31-24-16(2)12-18(13-22(24)36-26)35-9-8-29-37(32,33)19-6-4-17(27)5-7-19/h4-7,10-14,29H,8-9H2,1-3H3.
What are the key properties of 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 538.63 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 134180972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).