About N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide (PubChem CID 55677966) has the molecular formula C21H26Cl2N4O3S
and a molecular weight of 485.44 g/mol. Its IUPAC name is N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide |
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| PubChem CID | 55677966 |
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| Molecular Formula | C21H26Cl2N4O3S |
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| Molecular Weight | 485.44 g/mol |
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| Exact Mass | 484.11 |
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| IUPAC Name | N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide |
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| SMILES | Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N1CCCCC1CNS(C)(=O)=O |
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| InChI | InChI=1S/C21H26Cl2N4O3S/c1-15-19(21(23)27(25-15)14-16-6-8-17(22)9-7-16)10-11-20(28)26-12-4-3-5-18(26)13-24-31(2,29)30/h6-11,18,24H,3-5,12-14H2,1-2H3/b11-10+ |
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| InChIKey | PZXZSDAMSVTHKH-ZHACJKMWSA-N |
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| XLogP | 3.49 |
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| TPSA | 84.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.44 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide (CID 55677966) is N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N1CCCCC1CNS(C)(=O)=O.
What is the InChIKey of N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The InChIKey is PZXZSDAMSVTHKH-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3S/c1-15-19(21(23)27(25-15)14-16-6-8-17(22)9-7-16)10-11-20(28)26-12-4-3-5-18(26)13-24-31(2,29)30/h6-11,18,24H,3-5,12-14H2,1-2H3/b11-10+.
What are the key properties of N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide has a molecular weight of 485.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 55677966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).