About N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide (PubChem CID 57449645) has the molecular formula C29H33N3O6S
and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide.
Molecular Properties
| Compound Name | N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide |
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| PubChem CID | 57449645 |
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| Molecular Formula | C29H33N3O6S |
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| Molecular Weight | 551.67 g/mol |
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| Exact Mass | 551.21 |
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| IUPAC Name | N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide |
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| SMILES | COc1c(-c2ccc3cc(N(CC(C)O)S(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C |
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| InChI | InChI=1S/C29H33N3O6S/c1-18(33)17-32(39(6,36)37)22-10-9-19-13-21(8-7-20(19)14-22)24-15-23(31-12-11-26(34)30-28(31)35)16-25(27(24)38-5)29(2,3)4/h7-16,18,33H,17H2,1-6H3,(H,30,34,35) |
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| InChIKey | GSCHYWDRPPRRQN-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 121.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.67 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide?
The IUPAC name of N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide (CID 57449645) is N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide.
What is the SMILES notation for N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide?
The canonical SMILES for N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide is COc1c(-c2ccc3cc(N(CC(C)O)S(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide?
The InChIKey is GSCHYWDRPPRRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-18(33)17-32(39(6,36)37)22-10-9-19-13-21(8-7-20(19)14-22)24-15-23(31-12-11-26(34)30-28(31)35)16-25(27(24)38-5)29(2,3)4/h7-16,18,33H,17H2,1-6H3,(H,30,34,35).
What are the key properties of N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide?
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide has a molecular weight of 551.67 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide is sourced from PubChem (CID 57449645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).