About N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide
N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58199839) has the molecular formula C24H28ClFN4O3S
and a molecular weight of 507.03 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide |
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| PubChem CID | 58199839 |
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| Molecular Formula | C24H28ClFN4O3S |
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| Molecular Weight | 507.03 g/mol |
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| Exact Mass | 506.16 |
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| IUPAC Name | N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide |
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| SMILES | CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1 |
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| InChI | InChI=1S/C24H28ClFN4O3S/c1-34(32,33)30(12-4-11-27)16-18-6-2-7-19(13-18)24-21(26)15-28-23(29-24)8-3-5-17-9-10-22(31)20(25)14-17/h2,6-7,9-10,13-15,31H,3-5,8,11-12,16,27H2,1H3 |
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| InChIKey | RCKVODWGUMIUIB-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 109.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.03 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58199839) is N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is RCKVODWGUMIUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3S/c1-34(32,33)30(12-4-11-27)16-18-6-2-7-19(13-18)24-21(26)15-28-23(29-24)8-3-5-17-9-10-22(31)20(25)14-17/h2,6-7,9-10,13-15,31H,3-5,8,11-12,16,27H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 507.03 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58199839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).