About N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57331030) has the molecular formula C32H28F2N6O4S
and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| PubChem CID | 57331030 |
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| Molecular Formula | C32H28F2N6O4S |
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| Molecular Weight | 630.68 g/mol |
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| Exact Mass | 630.19 |
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| IUPAC Name | N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| SMILES | COc1ncc(-c2ccc3nc(N)c(-c4ccc(C(=O)N5CCNCC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
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| InChI | InChI=1S/C32H28F2N6O4S/c1-44-31-28(39-45(42,43)29-9-7-24(33)17-26(29)34)16-23(18-37-31)21-6-8-27-22(14-21)15-25(30(35)38-27)19-2-4-20(5-3-19)32(41)40-12-10-36-11-13-40/h2-9,14-18,36,39H,10-13H2,1H3,(H2,35,38) |
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| InChIKey | XQYZXIFVOYYGNC-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 139.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 630.68 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 57331030) is N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)c(-c4ccc(C(=O)N5CCNCC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is XQYZXIFVOYYGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O4S/c1-44-31-28(39-45(42,43)29-9-7-24(33)17-26(29)34)16-23(18-37-31)21-6-8-27-22(14-21)15-25(30(35)38-27)19-2-4-20(5-3-19)32(41)40-12-10-36-11-13-40/h2-9,14-18,36,39H,10-13H2,1H3,(H2,35,38).
What are the key properties of N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 630.68 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-[4-(piperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57331030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).