About [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 4210915) has the molecular formula C33H30FN3O4S
and a molecular weight of 583.69 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone |
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| PubChem CID | 4210915 |
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| Molecular Formula | C33H30FN3O4S |
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| Molecular Weight | 583.69 g/mol |
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| Exact Mass | 583.19 |
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| IUPAC Name | [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone |
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| SMILES | COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c(C)n2-c2ccccc2F)cc1 |
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| InChI | InChI=1S/C33H30FN3O4S/c1-23-29(22-32(25-11-14-27(41-2)15-12-25)37(23)31-10-6-5-9-30(31)34)33(38)35-17-19-36(20-18-35)42(39,40)28-16-13-24-7-3-4-8-26(24)21-28/h3-16,21-22H,17-20H2,1-2H3 |
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| InChIKey | PVHQCTOJKLIXDS-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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| TPSA | 71.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.69 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone (CID 4210915) is [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone is COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c(C)n2-c2ccccc2F)cc1.
What is the InChIKey of [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is PVHQCTOJKLIXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4S/c1-23-29(22-32(25-11-14-27(41-2)15-12-25)37(23)31-10-6-5-9-30(31)34)33(38)35-17-19-36(20-18-35)42(39,40)28-16-13-24-7-3-4-8-26(24)21-28/h3-16,21-22H,17-20H2,1-2H3.
What are the key properties of [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 583.69 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 4210915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).