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

C32H42F2N6O5S — CID 171562197

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

2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide (PubChem CID 171562197) has the molecular formula C32H42F2N6O5S and a molecular weight of 660.79 g/mol. Its IUPAC name is 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
• PubChem CID: 171562197
• Molecular Formula: C32H42F2N6O5S
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.29
• IUPAC Name: 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
• SMILES: CCCCc1nc(C(F)(F)CCC)n(Cc2ccc(-c3ncccc3S(=O)(=O)N(COC)c3onc(C)c3C)c(COCC)c2)n1
• InChI: InChI=1S/C32H42F2N6O5S/c1-7-10-13-28-36-31(32(33,34)16-8-2)39(37-28)19-24-14-15-26(25(18-24)20-44-9-3)29-27(12-11-17-35-29)46(41,42)40(21-43-6)30-22(4)23(5)38-45-30/h11-12,14-15,17-18H,7-10,13,16,19-21H2,1-6H3
• InChIKey: AQVIGTXGMCQQMN-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 125.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide (CID 171562197) is 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide.

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

The canonical SMILES for 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide is CCCCc1nc(C(F)(F)CCC)n(Cc2ccc(-c3ncccc3S(=O)(=O)N(COC)c3onc(C)c3C)c(COCC)c2)n1.

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

The InChIKey is AQVIGTXGMCQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N6O5S/c1-7-10-13-28-36-31(32(33,34)16-8-2)39(37-28)19-24-14-15-26(25(18-24)20-44-9-3)29-27(12-11-17-35-29)46(41,42)40(21-43-6)30-22(4)23(5)38-45-30/h11-12,14-15,17-18H,7-10,13,16,19-21H2,1-6H3.

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

2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide has a molecular weight of 660.79 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).