About N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66806965) has the molecular formula C33H30F2N6O4S
and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| PubChem CID | 66806965 |
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| Molecular Formula | C33H30F2N6O4S |
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| Molecular Weight | 644.70 g/mol |
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| Exact Mass | 644.20 |
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| IUPAC Name | N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| SMILES | COc1ncc(-c2ccc3nc(N)c(-c4cccc(C(=O)N5CCN(C)CC5)c4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
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| InChI | InChI=1S/C33H30F2N6O4S/c1-40-10-12-41(13-11-40)33(42)22-5-3-4-21(15-22)26-16-23-14-20(6-8-28(23)38-31(26)36)24-17-29(32(45-2)37-19-24)39-46(43,44)30-9-7-25(34)18-27(30)35/h3-9,14-19,39H,10-13H2,1-2H3,(H2,36,38) |
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| InChIKey | GXIQGKOOXNKBNA-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 130.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.70 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66806965) is N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)c(-c4cccc(C(=O)N5CCN(C)CC5)c4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is GXIQGKOOXNKBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O4S/c1-40-10-12-41(13-11-40)33(42)22-5-3-4-21(15-22)26-16-23-14-20(6-8-28(23)38-31(26)36)24-17-29(32(45-2)37-19-24)39-46(43,44)30-9-7-25(34)18-27(30)35/h3-9,14-19,39H,10-13H2,1-2H3,(H2,36,38).
What are the key properties of N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 644.70 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66806965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).