About 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134692) has the molecular formula C32H32ClFN6O2S
and a molecular weight of 619.17 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide |
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| PubChem CID | 69134692 |
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| Molecular Formula | C32H32ClFN6O2S |
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| Molecular Weight | 619.17 g/mol |
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| Exact Mass | 618.20 |
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| IUPAC Name | 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide |
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| SMILES | CN1CCC(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)c(Cl)c6)cc5)ncn4)ccc32)CC1 |
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| InChI | InChI=1S/C32H32ClFN6O2S/c1-39-14-10-22(11-15-39)12-16-40-17-13-24-18-23(2-9-31(24)40)30-20-32(36-21-35-30)37-25-3-5-26(6-4-25)38-43(41,42)27-7-8-29(34)28(33)19-27/h2-9,13,17-22,38H,10-12,14-16H2,1H3,(H,35,36,37) |
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| InChIKey | ZAMYOQKCTZHNAE-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 92.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.17 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69134692) is 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCC(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)c(Cl)c6)cc5)ncn4)ccc32)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is ZAMYOQKCTZHNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O2S/c1-39-14-10-22(11-15-39)12-16-40-17-13-24-18-23(2-9-31(24)40)30-20-32(36-21-35-30)37-25-3-5-26(6-4-25)38-43(41,42)27-7-8-29(34)28(33)19-27/h2-9,13,17-22,38H,10-12,14-16H2,1H3,(H,35,36,37).
What are the key properties of 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 619.17 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69134692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).