About N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide (PubChem CID 19432678) has the molecular formula C27H32N4O9S
and a molecular weight of 588.64 g/mol. Its IUPAC name is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide |
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| PubChem CID | 19432678 |
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| Molecular Formula | C27H32N4O9S |
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| Molecular Weight | 588.64 g/mol |
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| Exact Mass | 588.19 |
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| IUPAC Name | N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide |
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| SMILES | COc1ccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)c(CCC(=O)N2CCOCC2)c1 |
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| InChI | InChI=1S/C27H32N4O9S/c1-36-20-8-9-23(19(17-20)7-10-24(33)31-11-14-38-15-12-31)41(34,35)30-26-25(27(29-18-28-26)39-16-13-32)40-22-6-4-3-5-21(22)37-2/h3-6,8-9,17-18,32H,7,10-16H2,1-2H3,(H,28,29,30) |
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| InChIKey | AOTOOIHRJWFENX-UHFFFAOYSA-N |
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| XLogP | 2.25 |
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| TPSA | 158.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.64 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide?
The IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide (CID 19432678) is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide.
What is the SMILES notation for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide?
The canonical SMILES for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)c(CCC(=O)N2CCOCC2)c1.
What is the InChIKey of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide?
The InChIKey is AOTOOIHRJWFENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O9S/c1-36-20-8-9-23(19(17-20)7-10-24(33)31-11-14-38-15-12-31)41(34,35)30-26-25(27(29-18-28-26)39-16-13-32)40-22-6-4-3-5-21(22)37-2/h3-6,8-9,17-18,32H,7,10-16H2,1-2H3,(H,28,29,30).
What are the key properties of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide?
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide has a molecular weight of 588.64 g/mol, XLogP of 2.25, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide is sourced from PubChem (CID 19432678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).