About 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide
4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide (PubChem CID 59251492) has the molecular formula C26H22Cl2FN3O4S
and a molecular weight of 562.45 g/mol. Its IUPAC name is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide.
Molecular Properties
| Compound Name | 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide |
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| PubChem CID | 59251492 |
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| Molecular Formula | C26H22Cl2FN3O4S |
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| Molecular Weight | 562.45 g/mol |
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| Exact Mass | 561.07 |
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| IUPAC Name | 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide |
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| SMILES | CC(C)(O)c1cn(-c2ccc(-c3ccc(C(N)=O)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1 |
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| InChI | InChI=1S/C26H22Cl2FN3O4S/c1-26(2,34)22-13-32(25(31-22)23-17(27)5-4-6-19(23)29)20-10-8-14(11-18(20)28)15-7-9-16(24(30)33)21(12-15)37(3,35)36/h4-13,34H,1-3H3,(H2,30,33) |
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| InChIKey | NUVFWEZCZRJICF-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 115.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 562.45 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide?
The IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide (CID 59251492) is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide?
The canonical SMILES for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide is CC(C)(O)c1cn(-c2ccc(-c3ccc(C(N)=O)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1.
What is the InChIKey of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide?
The InChIKey is NUVFWEZCZRJICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O4S/c1-26(2,34)22-13-32(25(31-22)23-17(27)5-4-6-19(23)29)20-10-8-14(11-18(20)28)15-7-9-16(24(30)33)21(12-15)37(3,35)36/h4-13,34H,1-3H3,(H2,30,33).
What are the key properties of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide?
4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide has a molecular weight of 562.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 59251492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).