About N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 16722835) has the molecular formula C26H34N6O4S
and a molecular weight of 526.66 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
Molecular Properties
| Compound Name | N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
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| PubChem CID | 16722835 |
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| Molecular Formula | C26H34N6O4S |
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| Molecular Weight | 526.66 g/mol |
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| Exact Mass | 526.24 |
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| IUPAC Name | N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
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| SMILES | Cc1cnc(Nc2ccc(C[N+]3([O-])CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 |
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| InChI | InChI=1S/C26H34N6O4S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32(33)12-14-36-15-13-32)30-24(19)28-22-6-5-7-23(16-22)37(34,35)31-26(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30) |
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| InChIKey | KUVLDYKNKFMWIZ-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 128.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.66 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 16722835) is N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(C[N+]3([O-])CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is KUVLDYKNKFMWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32(33)12-14-36-15-13-32)30-24(19)28-22-6-5-7-23(16-22)37(34,35)31-26(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 526.66 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 16722835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).