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

C27H30ClN5O4S — CID 44554462

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

2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44554462) has the molecular formula C27H30ClN5O4S and a molecular weight of 556.09 g/mol. Its IUPAC name is 2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 44554462
• Molecular Formula: C27H30ClN5O4S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCOCc1cc(CNc2nc(C)nc(C)c2Cl)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
• InChI: InChI=1S/C27H30ClN5O4S/c1-6-36-15-21-13-20(14-29-27-25(28)17(3)30-19(5)31-27)11-12-22(21)23-9-7-8-10-24(23)38(34,35)33-26-16(2)18(4)37-32-26/h7-13H,6,14-15H2,1-5H3,(H,32,33)(H,29,30,31)
• InChIKey: HDYXBRGYOLSVRY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44554462) is 2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

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

The canonical SMILES for 2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCOCc1cc(CNc2nc(C)nc(C)c2Cl)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.

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

The InChIKey is HDYXBRGYOLSVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4S/c1-6-36-15-21-13-20(14-29-27-25(28)17(3)30-19(5)31-27)11-12-22(21)23-9-7-8-10-24(23)38(34,35)33-26-16(2)18(4)37-32-26/h7-13H,6,14-15H2,1-5H3,(H,32,33)(H,29,30,31).

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

2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 556.09 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44554462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).