About (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide
(2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide (PubChem CID 44564505) has the molecular formula C25H31N3O6S
and a molecular weight of 501.61 g/mol. Its IUPAC name is (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide.
Molecular Properties
| Compound Name | (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide |
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| PubChem CID | 44564505 |
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| Molecular Formula | C25H31N3O6S |
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| Molecular Weight | 501.61 g/mol |
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| Exact Mass | 501.19 |
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| IUPAC Name | (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide |
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| SMILES | C=CCONC(=O)[C@@H]1[C@@H](C)N(C(C)=O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C25H31N3O6S/c1-5-16-34-26-25(30)24-19(3)27(20(4)29)14-15-28(24)35(31,32)23-12-10-22(11-13-23)33-17-21-8-6-18(2)7-9-21/h5-13,19,24H,1,14-17H2,2-4H3,(H,26,30)/t19-,24+/m1/s1 |
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| InChIKey | DDFFKEPNXVTRCY-DVECYGJZSA-N |
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| XLogP | 2.42 |
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| TPSA | 105.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 501.61 |
| LogP ≤ 5 | 2.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide?
The IUPAC name of (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide (CID 44564505) is (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide.
What is the SMILES notation for (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide?
The canonical SMILES for (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide is C=CCONC(=O)[C@@H]1[C@@H](C)N(C(C)=O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1.
What is the InChIKey of (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide?
The InChIKey is DDFFKEPNXVTRCY-DVECYGJZSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-5-16-34-26-25(30)24-19(3)27(20(4)29)14-15-28(24)35(31,32)23-12-10-22(11-13-23)33-17-21-8-6-18(2)7-9-21/h5-13,19,24H,1,14-17H2,2-4H3,(H,26,30)/t19-,24+/m1/s1.
What are the key properties of (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide?
(2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-acetyl-3-methyl-1-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-N-prop-2-enoxypiperazine-2-carboxamide is sourced from PubChem (CID 44564505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).