About 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 147417886) has the molecular formula C26H26ClN5O5S
and a molecular weight of 556.04 g/mol. Its IUPAC name is 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
Molecular Properties
| Compound Name | 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| PubChem CID | 147417886 |
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| Molecular Formula | C26H26ClN5O5S |
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| Molecular Weight | 556.04 g/mol |
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| Exact Mass | 555.13 |
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| IUPAC Name | 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| SMILES | CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4cccc(Cl)c4C)c3)cc2c1=O |
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| InChI | InChI=1S/C26H26ClN5O5S/c1-15(24(33)28-3)13-32-14-30-21-9-8-17(10-19(21)26(32)34)18-11-22(25(37-4)29-12-18)31-38(35,36)23-7-5-6-20(27)16(23)2/h5-12,14-15,31H,13H2,1-4H3,(H,28,33) |
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| InChIKey | DRWRDMWKSJNCQF-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 132.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 556.04 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 147417886) is 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4cccc(Cl)c4C)c3)cc2c1=O.
What is the InChIKey of 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is DRWRDMWKSJNCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5S/c1-15(24(33)28-3)13-32-14-30-21-9-8-17(10-19(21)26(32)34)18-11-22(25(37-4)29-12-18)31-38(35,36)23-7-5-6-20(27)16(23)2/h5-12,14-15,31H,13H2,1-4H3,(H,28,33).
What are the key properties of 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 556.04 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 147417886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).