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

C32H41N5O5S — CID 44552740

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

2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44552740) has the molecular formula C32H41N5O5S and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 44552740
• Molecular Formula: C32H41N5O5S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.28
• IUPAC Name: 2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCOc1c(C)nc(C)nc1N(C)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C32H41N5O5S/c1-8-10-17-41-30-22(4)33-24(6)34-32(30)37(7)19-25-15-16-27(26(18-25)20-40-9-2)28-13-11-12-14-29(28)43(38,39)36-31-21(3)23(5)42-35-31/h11-16,18H,8-10,17,19-20H2,1-7H3,(H,35,36)
• InChIKey: TWKRDDFHVHFBET-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 119.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44552740) is 2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

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

The canonical SMILES for 2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCOc1c(C)nc(C)nc1N(C)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

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

The InChIKey is TWKRDDFHVHFBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5S/c1-8-10-17-41-30-22(4)33-24(6)34-32(30)37(7)19-25-15-16-27(26(18-25)20-40-9-2)28-13-11-12-14-29(28)43(38,39)36-31-21(3)23(5)42-35-31/h11-16,18H,8-10,17,19-20H2,1-7H3,(H,35,36).

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

2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 607.78 g/mol, XLogP of 6.52, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44552740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).