About 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine (PubChem CID 91635551) has the molecular formula C31H28ClN5O5S
and a molecular weight of 618.12 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine.
Molecular Properties
| Compound Name | 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine |
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| PubChem CID | 91635551 |
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| Molecular Formula | C31H28ClN5O5S |
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| Molecular Weight | 618.12 g/mol |
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| Exact Mass | 617.15 |
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| IUPAC Name | 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine |
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| SMILES | COc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn34)CC2)cc1 |
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| InChI | InChI=1S/C31H28ClN5O5S/c1-42-27-10-12-28(13-11-27)43(40,41)35-17-15-34(16-18-35)21-29-31(22-5-8-26(9-6-22)37(38)39)33-30-14-7-24(20-36(29)30)23-3-2-4-25(32)19-23/h2-14,19-20H,15-18,21H2,1H3 |
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| InChIKey | DSGICYKSWDMAOG-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 110.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 618.12 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The IUPAC name of 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine (CID 91635551) is 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine is COc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn34)CC2)cc1.
What is the InChIKey of 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The InChIKey is DSGICYKSWDMAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O5S/c1-42-27-10-12-28(13-11-27)43(40,41)35-17-15-34(16-18-35)21-29-31(22-5-8-26(9-6-22)37(38)39)33-30-14-7-24(20-36(29)30)23-3-2-4-25(32)19-23/h2-14,19-20H,15-18,21H2,1H3.
What are the key properties of 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine?
6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine has a molecular weight of 618.12 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 91635551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).