About 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 46871741) has the molecular formula C30H40N4O6S
and a molecular weight of 584.74 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide |
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| PubChem CID | 46871741 |
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| Molecular Formula | C30H40N4O6S |
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| Molecular Weight | 584.74 g/mol |
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| Exact Mass | 584.27 |
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| IUPAC Name | 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide |
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| SMILES | Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c1C |
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| InChI | InChI=1S/C30H40N4O6S/c1-22-4-3-5-27(23(22)2)33-16-18-34(19-17-33)28(35)24-10-14-32(15-11-24)25-6-8-26(9-7-25)41(38,39)30(29(36)31-37)12-20-40-21-13-30/h3-9,24,37H,10-21H2,1-2H3,(H,31,36) |
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| InChIKey | QOWJHUFMPPFELP-UHFFFAOYSA-N |
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| XLogP | 2.70 |
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| TPSA | 119.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 584.74 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 46871741) is 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c1C.
What is the InChIKey of 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is QOWJHUFMPPFELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-22-4-3-5-27(23(22)2)33-16-18-34(19-17-33)28(35)24-10-14-32(15-11-24)25-6-8-26(9-7-25)41(38,39)30(29(36)31-37)12-20-40-21-13-30/h3-9,24,37H,10-21H2,1-2H3,(H,31,36).
What are the key properties of 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 46871741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).