About 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134875) has the molecular formula C31H30ClFN6O2S
and a molecular weight of 605.14 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide |
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| PubChem CID | 69134875 |
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| Molecular Formula | C31H30ClFN6O2S |
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| Molecular Weight | 605.14 g/mol |
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| Exact Mass | 604.18 |
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| IUPAC Name | 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide |
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| SMILES | CN1CCC(Cn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)c(Cl)c6)cc5)ncn4)ccc32)CC1 |
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| InChI | InChI=1S/C31H30ClFN6O2S/c1-38-13-10-21(11-14-38)19-39-15-12-23-16-22(2-9-30(23)39)29-18-31(35-20-34-29)36-24-3-5-25(6-4-24)37-42(40,41)26-7-8-28(33)27(32)17-26/h2-9,12,15-18,20-21,37H,10-11,13-14,19H2,1H3,(H,34,35,36) |
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| InChIKey | CKVDQBMCVOUPJH-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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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 | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.14 |
| LogP ≤ 5 | 6.78 |
| 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-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69134875) is 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCC(Cn2ccc3cc(-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-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is CKVDQBMCVOUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O2S/c1-38-13-10-21(11-14-38)19-39-15-12-23-16-22(2-9-30(23)39)29-18-31(35-20-34-29)36-24-3-5-25(6-4-24)37-42(40,41)26-7-8-28(33)27(32)17-26/h2-9,12,15-18,20-21,37H,10-11,13-14,19H2,1H3,(H,34,35,36).
What are the key properties of 3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 605.14 g/mol, XLogP of 6.78, 8 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-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69134875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).