About N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine (PubChem CID 59632889) has the molecular formula C28H31ClN4O2S2
and a molecular weight of 555.17 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine.
Molecular Properties
| Compound Name | N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine |
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| PubChem CID | 59632889 |
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| Molecular Formula | C28H31ClN4O2S2 |
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| Molecular Weight | 555.17 g/mol |
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| Exact Mass | 554.16 |
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| IUPAC Name | N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine |
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| SMILES | CN1CCC(N(C)Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1 |
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| InChI | InChI=1S/C28H31ClN4O2S2/c1-31-15-13-22(14-16-31)32(2)19-21-18-26(33(30-21)25-10-5-4-9-24(25)29)28-12-11-27(36-28)20-7-6-8-23(17-20)37(3,34)35/h4-12,17-18,22H,13-16,19H2,1-3H3 |
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| InChIKey | LYLXOMFJRLUCOX-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 58.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.17 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The IUPAC name of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine (CID 59632889) is N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine.
What is the SMILES notation for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The canonical SMILES for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine is CN1CCC(N(C)Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The InChIKey is LYLXOMFJRLUCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2S2/c1-31-15-13-22(14-16-31)32(2)19-21-18-26(33(30-21)25-10-5-4-9-24(25)29)28-12-11-27(36-28)20-7-6-8-23(17-20)37(3,34)35/h4-12,17-18,22H,13-16,19H2,1-3H3.
What are the key properties of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine?
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine has a molecular weight of 555.17 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 59632889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).