About N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 3013701) has the molecular formula C29H39Cl2N3O5S2
and a molecular weight of 644.69 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide |
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| PubChem CID | 3013701 |
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| Molecular Formula | C29H39Cl2N3O5S2 |
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| Molecular Weight | 644.69 g/mol |
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| Exact Mass | 643.17 |
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| IUPAC Name | N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide |
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| SMILES | CS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1 |
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| InChI | InChI=1S/C29H39Cl2N3O5S2/c1-40(36,37)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)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3 |
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| InChIKey | GHWFPMGRAHZAFP-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 95.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 644.69 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 3013701) is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CS(=O)(=O)c1ccc(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)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is GHWFPMGRAHZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O5S2/c1-40(36,37)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)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3.
What are the key properties of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 644.69 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 3013701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).