About (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide
(2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide (PubChem CID 73293197) has the molecular formula C25H32F2N6O7S2
and a molecular weight of 630.70 g/mol. Its IUPAC name is (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide.
Molecular Properties
| Compound Name | (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide |
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| PubChem CID | 73293197 |
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| Molecular Formula | C25H32F2N6O7S2 |
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| Molecular Weight | 630.70 g/mol |
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| Exact Mass | 630.17 |
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| IUPAC Name | (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide |
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| SMILES | CC(C)[C@H](C(=O)NO)N(CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1 |
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| InChI | InChI=1S/C25H32F2N6O7S2/c1-18(2)24(25(34)29-35)33(42(38,39)23-10-6-21(7-11-23)40-15-12-26)14-13-32-17-20(28-30-32)16-31(3)41(36,37)22-8-4-19(27)5-9-22/h4-11,17-18,24,35H,12-16H2,1-3H3,(H,29,34)/t24-/m1/s1 |
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| InChIKey | NXCSXUBVRRHHLE-XMMPIXPASA-N |
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| XLogP | 1.81 |
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| TPSA | 164.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 630.70 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide (CID 73293197) is (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide is CC(C)[C@H](C(=O)NO)N(CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1.
What is the InChIKey of (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide?
The InChIKey is NXCSXUBVRRHHLE-XMMPIXPASA-N. The full InChI is InChI=1S/C25H32F2N6O7S2/c1-18(2)24(25(34)29-35)33(42(38,39)23-10-6-21(7-11-23)40-15-12-26)14-13-32-17-20(28-30-32)16-31(3)41(36,37)22-8-4-19(27)5-9-22/h4-11,17-18,24,35H,12-16H2,1-3H3,(H,29,34)/t24-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide?
(2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide has a molecular weight of 630.70 g/mol, XLogP of 1.81, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 73293197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).