About N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide (PubChem CID 142631973) has the molecular formula C38H36FN5O4S2
and a molecular weight of 709.87 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide.
Molecular Properties
| Compound Name | N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide |
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| PubChem CID | 142631973 |
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| Molecular Formula | C38H36FN5O4S2 |
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| Molecular Weight | 709.87 g/mol |
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| Exact Mass | 709.22 |
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| IUPAC Name | N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide |
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| SMILES | CN(C(Cc1ccc(S(=O)(=O)c2cccc3cnccc23)cc1)CN1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cccc2cnccc12 |
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| InChI | InChI=1S/C38H36FN5O4S2/c1-42(50(47,48)38-7-3-5-30-26-41-19-17-36(30)38)33(27-43-20-22-44(23-21-43)32-12-10-31(39)11-13-32)24-28-8-14-34(15-9-28)49(45,46)37-6-2-4-29-25-40-18-16-35(29)37/h2-19,25-26,33H,20-24,27H2,1H3 |
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| InChIKey | BSLYBQAKLKKACG-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 103.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 709.87 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide?
The IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide (CID 142631973) is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide is CN(C(Cc1ccc(S(=O)(=O)c2cccc3cnccc23)cc1)CN1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide?
The InChIKey is BSLYBQAKLKKACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN5O4S2/c1-42(50(47,48)38-7-3-5-30-26-41-19-17-36(30)38)33(27-43-20-22-44(23-21-43)32-12-10-31(39)11-13-32)24-28-8-14-34(15-9-28)49(45,46)37-6-2-4-29-25-40-18-16-35(29)37/h2-19,25-26,33H,20-24,27H2,1H3.
What are the key properties of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide?
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide has a molecular weight of 709.87 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide is sourced from PubChem (CID 142631973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).