2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide

C28H28F3N5O4S — CID 68755893

About 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide

2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 68755893) has the molecular formula C28H28F3N5O4S and a molecular weight of 587.62 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
• PubChem CID: 68755893
• Molecular Formula: C28H28F3N5O4S
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.18
• IUPAC Name: 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
• SMILES: CCCCc1nc(C)n(-c2ncc(OCC(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
• InChI: InChI=1S/C28H28F3N5O4S/c1-3-4-8-24-23(14-19-10-12-20(13-11-19)22-7-5-6-9-25(22)41(32,38)39)26(37)36(18(2)35-24)27-33-15-21(16-34-27)40-17-28(29,30)31/h5-7,9-13,15-16H,3-4,8,14,17H2,1-2H3,(H2,32,38,39)
• InChIKey: DHZSPOVULOPHNZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 130.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?

The IUPAC name of 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (CID 68755893) is 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?

The canonical SMILES for 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is CCCCc1nc(C)n(-c2ncc(OCC(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1.

What is the InChIKey of 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?

The InChIKey is DHZSPOVULOPHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4S/c1-3-4-8-24-23(14-19-10-12-20(13-11-19)22-7-5-6-9-25(22)41(32,38)39)26(37)36(18(2)35-24)27-33-15-21(16-34-27)40-17-28(29,30)31/h5-7,9-13,15-16H,3-4,8,14,17H2,1-2H3,(H2,32,38,39).

What are the key properties of 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?

2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 587.62 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68755893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).