About N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride
N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride (PubChem CID 22266264) has the molecular formula C31H34Cl2N4O5S
and a molecular weight of 645.61 g/mol. Its IUPAC name is N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride.
Molecular Properties
| Compound Name | N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride |
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| PubChem CID | 22266264 |
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| Molecular Formula | C31H34Cl2N4O5S |
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| Molecular Weight | 645.61 g/mol |
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| Exact Mass | 644.16 |
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| IUPAC Name | N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride |
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| SMILES | CS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1(C(=O)C(N)Cc2ccc(Cl)cc2)CCNCC1.Cl |
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| InChI | InChI=1S/C31H33ClN4O5S.ClH/c1-42(40,41)36(19-18-35-29(38)23-6-2-3-7-24(23)30(35)39)27-9-5-4-8-25(27)31(14-16-34-17-15-31)28(37)26(33)20-21-10-12-22(32)13-11-21;/h2-13,26,34H,14-20,33H2,1H3;1H |
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| InChIKey | HIBNJSDDNNBZHF-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 129.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 645.61 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride (CID 22266264) is N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride is CS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1(C(=O)C(N)Cc2ccc(Cl)cc2)CCNCC1.Cl.
What is the InChIKey of N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride?
The InChIKey is HIBNJSDDNNBZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O5S.ClH/c1-42(40,41)36(19-18-35-29(38)23-6-2-3-7-24(23)30(35)39)27-9-5-4-8-25(27)31(14-16-34-17-15-31)28(37)26(33)20-21-10-12-22(32)13-11-21;/h2-13,26,34H,14-20,33H2,1H3;1H.
What are the key properties of N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride?
N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride has a molecular weight of 645.61 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 22266264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).