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

C31H39N5O5S — CID 44552739

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide (PubChem CID 44552739) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide
• PubChem CID: 44552739
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide
• SMILES: CCCOc1c(C)nc(C)nc1N(C)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C31H39N5O5S/c1-8-16-40-29-21(4)32-23(6)33-31(29)36(7)18-24-14-15-26(25(17-24)19-39-9-2)27-12-10-11-13-28(27)42(37,38)35-30-20(3)22(5)41-34-30/h10-15,17H,8-9,16,18-19H2,1-7H3,(H,34,35)
• InChIKey: UQZRGFPZHIDPKN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 119.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide (CID 44552739) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide.

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

The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide is CCCOc1c(C)nc(C)nc1N(C)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

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

The InChIKey is UQZRGFPZHIDPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-8-16-40-29-21(4)32-23(6)33-31(29)36(7)18-24-14-15-26(25(17-24)19-39-9-2)27-12-10-11-13-28(27)42(37,38)35-30-20(3)22(5)41-34-30/h10-15,17H,8-9,16,18-19H2,1-7H3,(H,34,35).

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide has a molecular weight of 593.75 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 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-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 44552739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).