About 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide
4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 10281573) has the molecular formula C30H30N4O6S
and a molecular weight of 574.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide |
|---|
| PubChem CID | 10281573 |
|---|
| Molecular Formula | C30H30N4O6S |
|---|
| Molecular Weight | 574.66 g/mol |
|---|
| Exact Mass | 574.19 |
|---|
| IUPAC Name | 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide |
|---|
| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)nc1OCC#CCO |
|---|
| InChI | InChI=1S/C30H30N4O6S/c1-30(2,3)22-11-13-23(14-12-22)41(36,37)34-28-26(40-25-10-6-5-9-24(25)38-4)29(39-20-8-7-19-35)33-27(32-28)21-15-17-31-18-16-21/h5-6,9-18,35H,19-20H2,1-4H3,(H,32,33,34) |
|---|
| InChIKey | PZBFMEKBVYTVOD-UHFFFAOYSA-N |
|---|
| XLogP | 4.81 |
|---|
| TPSA | 132.76 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 574.66 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide (CID 10281573) is 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)nc1OCC#CCO.
What is the InChIKey of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is PZBFMEKBVYTVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-30(2,3)22-11-13-23(14-12-22)41(36,37)34-28-26(40-25-10-6-5-9-24(25)38-4)29(39-20-8-7-19-35)33-27(32-28)21-15-17-31-18-16-21/h5-6,9-18,35H,19-20H2,1-4H3,(H,32,33,34).
What are the key properties of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 574.66 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10281573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).