About N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide
N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide (PubChem CID 87454694) has the molecular formula C24H28N4O5S
and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide.
Molecular Properties
| Compound Name | N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide |
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| PubChem CID | 87454694 |
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| Molecular Formula | C24H28N4O5S |
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| Molecular Weight | 484.58 g/mol |
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| Exact Mass | 484.18 |
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| IUPAC Name | N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide |
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| SMILES | COc1c(-c2cccc(C/C=N/NS(C)(=O)=O)c2)cc(-n2c(=O)cc[nH]c2=O)cc1C(C)(C)C |
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| InChI | InChI=1S/C24H28N4O5S/c1-24(2,3)20-15-18(28-21(29)10-11-25-23(28)30)14-19(22(20)33-4)17-8-6-7-16(13-17)9-12-26-27-34(5,31)32/h6-8,10-15,27H,9H2,1-5H3,(H,25,30)/b26-12+ |
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| InChIKey | NXPRTUGCBFMZOZ-RPPGKUMJSA-N |
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| XLogP | 2.58 |
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| TPSA | 122.62 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.58 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide?
The IUPAC name of N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide (CID 87454694) is N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide.
What is the SMILES notation for N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide?
The canonical SMILES for N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide is COc1c(-c2cccc(C/C=N/NS(C)(=O)=O)c2)cc(-n2c(=O)cc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide?
The InChIKey is NXPRTUGCBFMZOZ-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-24(2,3)20-15-18(28-21(29)10-11-25-23(28)30)14-19(22(20)33-4)17-8-6-7-16(13-17)9-12-26-27-34(5,31)32/h6-8,10-15,27H,9H2,1-5H3,(H,25,30)/b26-12+.
What are the key properties of N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide?
N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide has a molecular weight of 484.58 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide is sourced from PubChem (CID 87454694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).