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

C27H28F3N5O4S — CID 44554815

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (PubChem CID 44554815) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
• PubChem CID: 44554815
• Molecular Formula: C27H28F3N5O4S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.18
• IUPAC Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
• SMILES: CCOCc1cc(CNc2cc(C(F)(F)F)nc(C)n2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
• InChI: InChI=1S/C27H28F3N5O4S/c1-5-38-15-20-12-19(14-31-25-13-24(27(28,29)30)32-18(4)33-25)10-11-21(20)22-8-6-7-9-23(22)40(36,37)35-26-16(2)17(3)39-34-26/h6-13H,5,14-15H2,1-4H3,(H,34,35)(H,31,32,33)
• InChIKey: JVEPKWPPGYHGJU-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (CID 44554815) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-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-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is CCOCc1cc(CNc2cc(C(F)(F)F)nc(C)n2)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-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?

The InChIKey is JVEPKWPPGYHGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-5-38-15-20-12-19(14-31-25-13-24(27(28,29)30)32-18(4)33-25)10-11-21(20)22-8-6-7-9-23(22)40(36,37)35-26-16(2)17(3)39-34-26/h6-13H,5,14-15H2,1-4H3,(H,34,35)(H,31,32,33).

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 575.61 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44554815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).