About ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride (PubChem CID 139707149) has the molecular formula C28H40ClN5O4S
and a molecular weight of 578.18 g/mol. Its IUPAC name is ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride.
Molecular Properties
| Compound Name | ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride |
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| PubChem CID | 139707149 |
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| Molecular Formula | C28H40ClN5O4S |
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| Molecular Weight | 578.18 g/mol |
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| Exact Mass | 577.25 |
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| IUPAC Name | ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride |
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| SMILES | Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3CCS(=O)(=O)c3ccccc3)CC2)cc1 |
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| InChI | InChI=1S/C28H39N5O4S.ClH/c1-2-37-27(34)21-31-14-12-26(23(20-31)13-19-38(35,36)25-6-4-3-5-7-25)33-17-15-32(16-18-33)24-10-8-22(9-11-24)28(29)30;/h3-11,23,26H,2,12-21H2,1H3,(H3,29,30);1H |
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| InChIKey | IZXKOQIUDCKSAV-UHFFFAOYSA-N |
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| XLogP | 2.63 |
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| TPSA | 120.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.18 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride (CID 139707149) is ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3CCS(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The InChIKey is IZXKOQIUDCKSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4S.ClH/c1-2-37-27(34)21-31-14-12-26(23(20-31)13-19-38(35,36)25-6-4-3-5-7-25)33-17-15-32(16-18-33)24-10-8-22(9-11-24)28(29)30;/h3-11,23,26H,2,12-21H2,1H3,(H3,29,30);1H.
What are the key properties of ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride has a molecular weight of 578.18 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride is sourced from PubChem (CID 139707149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).