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

C28H33N5O5S — CID 44552908

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (PubChem CID 44552908) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
• PubChem CID: 44552908
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
• SMILES: CCOCc1cc(CNc2nc(C)nc(C)c2CO)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
• InChI: InChI=1S/C28H33N5O5S/c1-6-37-16-22-13-21(14-29-28-25(15-34)18(3)30-20(5)31-28)11-12-23(22)24-9-7-8-10-26(24)39(35,36)33-27-17(2)19(4)38-32-27/h7-13,34H,6,14-16H2,1-5H3,(H,32,33)(H,29,30,31)
• InChIKey: QJJSAHFJQQLAQE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (CID 44552908) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is CCOCc1cc(CNc2nc(C)nc(C)c2CO)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.

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

The InChIKey is QJJSAHFJQQLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-6-37-16-22-13-21(14-29-28-25(15-34)18(3)30-20(5)31-28)11-12-23(22)24-9-7-8-10-26(24)39(35,36)33-27-17(2)19(4)38-32-27/h7-13,34H,6,14-16H2,1-5H3,(H,32,33)(H,29,30,31).

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 551.67 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(hydroxymethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44552908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).