About N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 3013702) has the molecular formula C30H41Cl2N3O5S2
and a molecular weight of 658.71 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide |
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| PubChem CID | 3013702 |
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| Molecular Formula | C30H41Cl2N3O5S2 |
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| Molecular Weight | 658.71 g/mol |
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| Exact Mass | 657.19 |
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| IUPAC Name | N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide |
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| SMILES | CCS(=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/C30H41Cl2N3O5S2/c1-3-42(39,40)27-8-5-23(6-9-27)21-24-11-17-33(18-12-24)15-4-16-35(26-7-10-28(31)29(32)22-26)30(36)25-13-19-34(20-14-25)41(2,37)38/h5-10,22,24-25H,3-4,11-21H2,1-2H3 |
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| InChIKey | ZFCJBUBXRDKFDS-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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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 | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.71 |
| LogP ≤ 5 | 5.14 |
| 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)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 3013702) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CCS(=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)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZFCJBUBXRDKFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N3O5S2/c1-3-42(39,40)27-8-5-23(6-9-27)21-24-11-17-33(18-12-24)15-4-16-35(26-7-10-28(31)29(32)22-26)30(36)25-13-19-34(20-14-25)41(2,37)38/h5-10,22,24-25H,3-4,11-21H2,1-2H3.
What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 658.71 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3013702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).