About 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197616) has the molecular formula C27H27F2N5O4S
and a molecular weight of 555.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide |
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| PubChem CID | 135197616 |
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| Molecular Formula | C27H27F2N5O4S |
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| Molecular Weight | 555.61 g/mol |
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| Exact Mass | 555.18 |
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| IUPAC Name | 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide |
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| SMILES | COc1ncc(-c2cc(OC3CCN(C)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
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| InChI | InChI=1S/C27H27F2N5O4S/c1-16-21-10-17(12-24(26(21)32-15-31-16)38-20-6-8-34(2)9-7-20)18-11-23(27(37-3)30-14-18)33-39(35,36)25-5-4-19(28)13-22(25)29/h4-5,10-15,20,33H,6-9H2,1-3H3 |
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| InChIKey | JZUROTPIGWBWRG-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 106.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.61 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197616) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(OC3CCN(C)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is JZUROTPIGWBWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-16-21-10-17(12-24(26(21)32-15-31-16)38-20-6-8-34(2)9-7-20)18-11-23(27(37-3)30-14-18)33-39(35,36)25-5-4-19(28)13-22(25)29/h4-5,10-15,20,33H,6-9H2,1-3H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 555.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).