About 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide
4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide (PubChem CID 59251417) has the molecular formula C28H26Cl2FN3O4S
and a molecular weight of 590.50 g/mol. Its IUPAC name is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide.
Molecular Properties
| Compound Name | 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide |
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| PubChem CID | 59251417 |
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| Molecular Formula | C28H26Cl2FN3O4S |
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| Molecular Weight | 590.50 g/mol |
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| Exact Mass | 589.10 |
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| IUPAC Name | 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide |
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| SMILES | CN(C)C(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3Cl)c(Cl)c2)cc1S(C)(=O)=O |
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| InChI | InChI=1S/C28H26Cl2FN3O4S/c1-28(2,36)24-15-34(26(32-24)25-19(29)7-6-8-21(25)31)22-12-10-16(13-20(22)30)17-9-11-18(27(35)33(3)4)23(14-17)39(5,37)38/h6-15,36H,1-5H3 |
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| InChIKey | BXLPODGLCGVVAF-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 92.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.50 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 1 |
| 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]-N,N-dimethyl-2-methylsulfonylbenzamide?
The IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide (CID 59251417) is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-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]-N,N-dimethyl-2-methylsulfonylbenzamide?
The canonical SMILES for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide is CN(C)C(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3Cl)c(Cl)c2)cc1S(C)(=O)=O.
What is the InChIKey of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide?
The InChIKey is BXLPODGLCGVVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN3O4S/c1-28(2,36)24-15-34(26(32-24)25-19(29)7-6-8-21(25)31)22-12-10-16(13-20(22)30)17-9-11-18(27(35)33(3)4)23(14-17)39(5,37)38/h6-15,36H,1-5H3.
What are the key properties of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide?
4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-N,N-dimethyl-2-methylsulfonylbenzamide has a molecular weight of 590.50 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 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]-N,N-dimethyl-2-methylsulfonylbenzamide is sourced from PubChem (CID 59251417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).