About 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide (PubChem CID 138676653) has the molecular formula C30H34ClFN6O2S
and a molecular weight of 597.16 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide.
Molecular Properties
| Compound Name | 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide |
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| PubChem CID | 138676653 |
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| Molecular Formula | C30H34ClFN6O2S |
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| Molecular Weight | 597.16 g/mol |
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| Exact Mass | 596.21 |
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| IUPAC Name | 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide |
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| SMILES | CCc1cc(-c2ccc(NS(=O)(=O)c3cccc(F)c3Cl)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12 |
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| InChI | InChI=1S/C30H34ClFN6O2S/c1-5-19-15-20(16-21-17-33-30(36-29(19)21)35-22-9-11-23(12-10-22)38(3)4)24-13-14-27(34-18(24)2)37-41(39,40)26-8-6-7-25(32)28(26)31/h6-8,13-17,22-23H,5,9-12H2,1-4H3,(H,34,37)(H,33,35,36) |
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| InChIKey | ZERGVKYNAYHPST-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 100.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.16 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide (CID 138676653) is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3cccc(F)c3Cl)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide?
The InChIKey is ZERGVKYNAYHPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O2S/c1-5-19-15-20(16-21-17-33-30(36-29(19)21)35-22-9-11-23(12-10-22)38(3)4)24-13-14-27(34-18(24)2)37-41(39,40)26-8-6-7-25(32)28(26)31/h6-8,13-17,22-23H,5,9-12H2,1-4H3,(H,34,37)(H,33,35,36).
What are the key properties of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide?
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide has a molecular weight of 597.16 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 138676653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).