About N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 3013700) has the molecular formula C29H39Cl2N3O3S2
and a molecular weight of 612.69 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide |
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| PubChem CID | 3013700 |
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| Molecular Formula | C29H39Cl2N3O3S2 |
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| Molecular Weight | 612.69 g/mol |
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| Exact Mass | 611.18 |
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| IUPAC Name | N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide |
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| SMILES | CSc1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1 |
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| InChI | InChI=1S/C29H39Cl2N3O3S2/c1-38-26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-27(30)28(31)21-25)29(35)24-12-18-33(19-13-24)39(2,36)37/h4-9,21,23-24H,3,10-20H2,1-2H3 |
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| InChIKey | CUNQFLDDJDEMFD-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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| TPSA | 60.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.69 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 3013700) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CSc1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is CUNQFLDDJDEMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O3S2/c1-38-26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-27(30)28(31)21-25)29(35)24-12-18-33(19-13-24)39(2,36)37/h4-9,21,23-24H,3,10-20H2,1-2H3.
What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 612.69 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3013700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).