2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide

C29H37FN6O4S — CID 171562150

About 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide

2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (PubChem CID 171562150) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
• PubChem CID: 171562150
• Molecular Formula: C29H37FN6O4S
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.26
• IUPAC Name: 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
• SMILES: CCCCc1nc(CCCC)n(Cc2ccc(-c3ncccc3S(=O)(=O)Nc3onc(C)c3F)c(COCC)c2)n1
• InChI: InChI=1S/C29H37FN6O4S/c1-5-8-12-25-32-26(13-9-6-2)36(33-25)18-21-14-15-23(22(17-21)19-39-7-3)28-24(11-10-16-31-28)41(37,38)35-29-27(30)20(4)34-40-29/h10-11,14-17,35H,5-9,12-13,18-19H2,1-4H3
• InChIKey: TWQTXXNZISGTSI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 125.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?

The IUPAC name of 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (CID 171562150) is 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?

The canonical SMILES for 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is CCCCc1nc(CCCC)n(Cc2ccc(-c3ncccc3S(=O)(=O)Nc3onc(C)c3F)c(COCC)c2)n1.

What is the InChIKey of 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?

The InChIKey is TWQTXXNZISGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-5-8-12-25-32-26(13-9-6-2)36(33-25)18-21-14-15-23(22(17-21)19-39-7-3)28-24(11-10-16-31-28)41(37,38)35-29-27(30)20(4)34-40-29/h10-11,14-17,35H,5-9,12-13,18-19H2,1-4H3.

What are the key properties of 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?

2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide has a molecular weight of 584.72 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).