2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

C28H32ClN5O5S — CID 44552741

About 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 44552741) has the molecular formula C28H32ClN5O5S and a molecular weight of 586.11 g/mol. Its IUPAC name is 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• PubChem CID: 44552741
• Molecular Formula: C28H32ClN5O5S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.18
• IUPAC Name: 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• SMILES: CCOCc1cc(CNc2cc(Cl)nc(C)n2)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
• InChI: InChI=1S/C28H32ClN5O5S/c1-6-38-16-22-13-21(15-30-27-14-26(29)31-20(4)32-27)11-12-23(22)24-9-7-8-10-25(24)40(35,36)34(17-37-5)28-18(2)19(3)39-33-28/h7-14H,6,15-17H2,1-5H3,(H,30,31,32)
• InChIKey: UFKQSEZNPRMLGC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 119.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The IUPAC name of 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 44552741) is 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCOCc1cc(CNc2cc(Cl)nc(C)n2)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.

What is the InChIKey of 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The InChIKey is UFKQSEZNPRMLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O5S/c1-6-38-16-22-13-21(15-30-27-14-26(29)31-20(4)32-27)11-12-23(22)24-9-7-8-10-25(24)40(35,36)34(17-37-5)28-18(2)19(3)39-33-28/h7-14H,6,15-17H2,1-5H3,(H,30,31,32).

What are the key properties of 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 586.11 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 44552741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).