About 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide
4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 146568920) has the molecular formula C25H29FN6O3S
and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide.
Molecular Properties
| Compound Name | 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide |
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| PubChem CID | 146568920 |
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| Molecular Formula | C25H29FN6O3S |
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| Molecular Weight | 512.61 g/mol |
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| Exact Mass | 512.20 |
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| IUPAC Name | 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide |
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| SMILES | CN(C)S(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C25H29FN6O3S/c1-30(2)36(34,35)31-15-13-18(14-16-31)23-20(12-9-17-7-10-19(26)11-8-17)24(33)32(29-23)25-27-21-5-3-4-6-22(21)28-25/h3-8,10-11,18,29H,9,12-16H2,1-2H3,(H,27,28) |
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| InChIKey | URLRXWJYYNPGBW-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 107.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.61 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide (CID 146568920) is 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is URLRXWJYYNPGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3S/c1-30(2)36(34,35)31-15-13-18(14-16-31)23-20(12-9-17-7-10-19(26)11-8-17)24(33)32(29-23)25-27-21-5-3-4-6-22(21)28-25/h3-8,10-11,18,29H,9,12-16H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide?
4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 512.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 146568920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).