About acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate)
acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate) (PubChem CID 24987296) has the molecular formula C48H56F2N6O10S2
and a molecular weight of 979.14 g/mol. Its IUPAC name is acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate).
Molecular Properties
| Compound Name | acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate) |
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| PubChem CID | 24987296 |
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| Molecular Formula | C48H56F2N6O10S2 |
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| Molecular Weight | 979.14 g/mol |
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| Exact Mass | 978.35 |
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| IUPAC Name | acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate) |
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| SMILES | CC(=O)O.CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(C3CCCCC3)c2)N=C1N.CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(C3CCCCC3)c2)N=C1N |
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| InChI | InChI=1S/2C23H26FN3O4S.C2H4O2/c2*1-27-21(28)23(26-22(27)25,16-8-11-18(12-9-16)31-32(2,29)30)17-10-13-20(24)19(14-17)15-6-4-3-5-7-15;1-2(3)4/h2*8-15H,3-7H2,1-2H3,(H2,25,26);1H3,(H,3,4) |
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| InChIKey | AFGVAKHJVKXMLP-UHFFFAOYSA-N |
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| XLogP | 6.58 |
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| TPSA | 241.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 979.14 |
| LogP ≤ 5 | 6.58 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate)?
The IUPAC name of acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate) (CID 24987296) is acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate).
What is the SMILES notation for acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate)?
The canonical SMILES for acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate) is CC(=O)O.CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(C3CCCCC3)c2)N=C1N.CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(C3CCCCC3)c2)N=C1N.
What is the InChIKey of acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate)?
The InChIKey is AFGVAKHJVKXMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26FN3O4S.C2H4O2/c2*1-27-21(28)23(26-22(27)25,16-8-11-18(12-9-16)31-32(2,29)30)17-10-13-20(24)19(14-17)15-6-4-3-5-7-15;1-2(3)4/h2*8-15H,3-7H2,1-2H3,(H2,25,26);1H3,(H,3,4).
What are the key properties of acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate)?
acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate) has a molecular weight of 979.14 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate) is sourced from PubChem (CID 24987296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).