About 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile
4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile (PubChem CID 91226338) has the molecular formula C24H36N4O6S
and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile.
Molecular Properties
| Compound Name | 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile |
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| PubChem CID | 91226338 |
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| Molecular Formula | C24H36N4O6S |
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| Molecular Weight | 508.64 g/mol |
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| Exact Mass | 508.24 |
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| IUPAC Name | 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile |
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| SMILES | COc1cc(C)c(S(=O)(=O)N2CCOC[C@H]2COCC(=O)N2CCN(CCCC#N)CC2)c(C)c1 |
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| InChI | InChI=1S/C24H36N4O6S/c1-19-14-22(32-3)15-20(2)24(19)35(30,31)28-12-13-33-16-21(28)17-34-18-23(29)27-10-8-26(9-11-27)7-5-4-6-25/h14-15,21H,4-5,7-13,16-18H2,1-3H3/t21-/m0/s1 |
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| InChIKey | UMQQELHBPUACAM-NRFANRHFSA-N |
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| XLogP | 1.17 |
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| TPSA | 112.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.64 |
| LogP ≤ 5 | 1.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile (CID 91226338) is 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile is COc1cc(C)c(S(=O)(=O)N2CCOC[C@H]2COCC(=O)N2CCN(CCCC#N)CC2)c(C)c1.
What is the InChIKey of 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is UMQQELHBPUACAM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N4O6S/c1-19-14-22(32-3)15-20(2)24(19)35(30,31)28-12-13-33-16-21(28)17-34-18-23(29)27-10-8-26(9-11-27)7-5-4-6-25/h14-15,21H,4-5,7-13,16-18H2,1-3H3/t21-/m0/s1.
What are the key properties of 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile?
4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 508.64 g/mol, XLogP of 1.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 91226338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).