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

C30H38F2N6O4S — CID 171562192

About 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (PubChem CID 171562192) has the molecular formula C30H38F2N6O4S and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
• PubChem CID: 171562192
• Molecular Formula: C30H38F2N6O4S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.26
• IUPAC Name: 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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(COCC)c1
• InChI: InChI=1S/C30H38F2N6O4S/c1-6-9-12-26-34-29(30(31,32)15-7-2)35-38(26)18-22-13-14-24(23(17-22)19-41-8-3)27-25(11-10-16-33-27)43(39,40)37-28-20(4)21(5)36-42-28/h10-11,13-14,16-17,37H,6-9,12,15,18-19H2,1-5H3
• InChIKey: ZCOCGEZDBNJXHK-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 125.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	6.57
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-(ethoxymethyl)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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (CID 171562192) is 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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-(ethoxymethyl)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-(ethoxymethyl)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(COCC)c1.

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

The InChIKey is ZCOCGEZDBNJXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O4S/c1-6-9-12-26-34-29(30(31,32)15-7-2)35-38(26)18-22-13-14-24(23(17-22)19-41-8-3)27-25(11-10-16-33-27)43(39,40)37-28-20(4)21(5)36-42-28/h10-11,13-14,16-17,37H,6-9,12,15,18-19H2,1-5H3.

What are the key properties of 2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide has a molecular weight of 616.74 g/mol, XLogP of 6.57, 15 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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).