2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide

C29H36F2N6O4S — CID 171562224

About 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide

2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (PubChem CID 171562224) has the molecular formula C29H36F2N6O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
• PubChem CID: 171562224
• Molecular Formula: C29H36F2N6O4S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.25
• IUPAC Name: 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
• SMILES: CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ncccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1
• InChI: InChI=1S/C29H36F2N6O4S/c1-6-8-11-25-33-28(29(30,31)14-7-2)34-37(25)17-21-12-13-23(22(16-21)18-40-5)26-24(10-9-15-32-26)42(38,39)36-27-19(3)20(4)35-41-27/h9-10,12-13,15-16,36H,6-8,11,14,17-18H2,1-5H3
• InChIKey: SUVUGCJIDXISJH-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 125.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?

The IUPAC name of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (CID 171562224) is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?

The canonical SMILES for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2ncccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1.

What is the InChIKey of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?

The InChIKey is SUVUGCJIDXISJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4S/c1-6-8-11-25-33-28(29(30,31)14-7-2)34-37(25)17-21-12-13-23(22(16-21)18-40-5)26-24(10-9-15-32-26)42(38,39)36-27-19(3)20(4)35-41-27/h9-10,12-13,15-16,36H,6-8,11,14,17-18H2,1-5H3.

What are the key properties of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?

2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide has a molecular weight of 602.71 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(methoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).