About [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone (PubChem CID 5026712) has the molecular formula C34H39N3O5S
and a molecular weight of 601.77 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone.
Molecular Properties
| Compound Name | [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone |
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| PubChem CID | 5026712 |
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| Molecular Formula | C34H39N3O5S |
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| Molecular Weight | 601.77 g/mol |
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| Exact Mass | 601.26 |
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| IUPAC Name | [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone |
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| SMILES | COc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c2C)cc1OC |
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| InChI | InChI=1S/C34H39N3O5S/c1-24-29(23-30(25-10-8-7-9-11-25)37(24)27-14-17-31(41-5)32(22-27)42-6)33(38)35-18-20-36(21-19-35)43(39,40)28-15-12-26(13-16-28)34(2,3)4/h7-17,22-23H,18-21H2,1-6H3 |
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| InChIKey | XKSFIKZPJIVYLC-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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| TPSA | 81.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.77 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone (CID 5026712) is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone.
What is the SMILES notation for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The canonical SMILES for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone is COc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c2C)cc1OC.
What is the InChIKey of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The InChIKey is XKSFIKZPJIVYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5S/c1-24-29(23-30(25-10-8-7-9-11-25)37(24)27-14-17-31(41-5)32(22-27)42-6)33(38)35-18-20-36(21-19-35)43(39,40)28-15-12-26(13-16-28)34(2,3)4/h7-17,22-23H,18-21H2,1-6H3.
What are the key properties of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone has a molecular weight of 601.77 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone is sourced from PubChem (CID 5026712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).