About 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 176913012) has the molecular formula C27H27ClFN5O6S2
and a molecular weight of 636.13 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide |
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| PubChem CID | 176913012 |
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| Molecular Formula | C27H27ClFN5O6S2 |
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| Molecular Weight | 636.13 g/mol |
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| Exact Mass | 635.11 |
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| IUPAC Name | 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide |
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| SMILES | COc1ncc(-c2cc(OC3CCN(S(C)(=O)=O)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl |
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| InChI | InChI=1S/C27H27ClFN5O6S2/c1-16-21-10-17(12-24(26(21)32-15-31-16)40-20-6-8-34(9-7-20)41(3,35)36)18-11-23(27(39-2)30-14-18)33-42(37,38)25-5-4-19(29)13-22(25)28/h4-5,10-15,20,33H,6-9H2,1-3H3 |
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| InChIKey | XQVNZCWVOQXCRB-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 140.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 636.13 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 176913012) is 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(OC3CCN(S(C)(=O)=O)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is XQVNZCWVOQXCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O6S2/c1-16-21-10-17(12-24(26(21)32-15-31-16)40-20-6-8-34(9-7-20)41(3,35)36)18-11-23(27(39-2)30-14-18)33-42(37,38)25-5-4-19(29)13-22(25)28/h4-5,10-15,20,33H,6-9H2,1-3H3.
What are the key properties of 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 636.13 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 176913012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).