About 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 10962637) has the molecular formula C28H31N5O5S
and a molecular weight of 549.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide |
|---|
| PubChem CID | 10962637 |
|---|
| Molecular Formula | C28H31N5O5S |
|---|
| Molecular Weight | 549.65 g/mol |
|---|
| Exact Mass | 549.20 |
|---|
| IUPAC Name | 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide |
|---|
| SMILES | Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(CO)cn2)cc1 |
|---|
| InChI | InChI=1S/C28H31N5O5S/c1-19-5-7-21(8-6-19)24-25(33-39(35,36)23-11-9-22(10-12-23)28(2,3)4)31-18-32-26(24)37-13-14-38-27-29-15-20(17-34)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3,(H,31,32,33) |
|---|
| InChIKey | ZYKPJIDIIVSKGM-UHFFFAOYSA-N |
|---|
| XLogP | 4.29 |
|---|
| TPSA | 136.42 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 549.65 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-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-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (CID 10962637) is 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(CO)cn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is ZYKPJIDIIVSKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-19-5-7-21(8-6-19)24-25(33-39(35,36)23-11-9-22(10-12-23)28(2,3)4)31-18-32-26(24)37-13-14-38-27-29-15-20(17-34)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 549.65 g/mol, XLogP of 4.29, 10 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-[2-[5-(hydroxymethyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10962637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).