About 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide
3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide (PubChem CID 23122600) has the molecular formula C30H31Cl2N3O4S
and a molecular weight of 600.57 g/mol. Its IUPAC name is 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide |
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| PubChem CID | 23122600 |
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| Molecular Formula | C30H31Cl2N3O4S |
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| Molecular Weight | 600.57 g/mol |
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| Exact Mass | 599.14 |
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| IUPAC Name | 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide |
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| SMILES | Cc1c(Cl)cccc1S(=O)(=O)Nc1c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)ncc2ccccc12 |
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| InChI | InChI=1S/C30H31Cl2N3O4S/c1-20-25(31)8-5-9-28(20)40(36,37)34-29-24-7-4-3-6-23(24)17-33-30(29)39-19-22-10-11-26(32)27(16-22)38-18-21-12-14-35(2)15-13-21/h3-11,16-17,21,34H,12-15,18-19H2,1-2H3 |
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| InChIKey | WNWZOLLHKPZBNM-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 80.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.57 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide (CID 23122600) is 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)ncc2ccccc12.
What is the InChIKey of 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide?
The InChIKey is WNWZOLLHKPZBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O4S/c1-20-25(31)8-5-9-28(20)40(36,37)34-29-24-7-4-3-6-23(24)17-33-30(29)39-19-22-10-11-26(32)27(16-22)38-18-21-12-14-35(2)15-13-21/h3-11,16-17,21,34H,12-15,18-19H2,1-2H3.
What are the key properties of 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide has a molecular weight of 600.57 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]isoquinolin-4-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).