About (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
(E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 6520877) has the molecular formula C28H27N5O4S
and a molecular weight of 529.62 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide |
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| PubChem CID | 6520877 |
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| Molecular Formula | C28H27N5O4S |
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| Molecular Weight | 529.62 g/mol |
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| Exact Mass | 529.18 |
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| IUPAC Name | (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide |
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| SMILES | CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccco2)c1 |
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| InChI | InChI=1S/C28H27N5O4S/c1-3-32(4-2)38(35,36)26-14-8-10-21(17-26)27-23(20-33(31-27)24-11-6-5-7-12-24)16-22(18-29)28(34)30-19-25-13-9-15-37-25/h5-17,20H,3-4,19H2,1-2H3,(H,30,34)/b22-16+ |
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| InChIKey | NBECBHAVJJNOJC-CJLVFECKSA-N |
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| XLogP | 4.39 |
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| TPSA | 121.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.62 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide (CID 6520877) is (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide is CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccco2)c1.
What is the InChIKey of (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is NBECBHAVJJNOJC-CJLVFECKSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-3-32(4-2)38(35,36)26-14-8-10-21(17-26)27-23(20-33(31-27)24-11-6-5-7-12-24)16-22(18-29)28(34)30-19-25-13-9-15-37-25/h5-17,20H,3-4,19H2,1-2H3,(H,30,34)/b22-16+.
What are the key properties of (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 529.62 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6520877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).