2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C32H34ClN5O5S — CID 167442640

About 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 167442640) has the molecular formula C32H34ClN5O5S and a molecular weight of 636.17 g/mol. Its IUPAC name is 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 167442640
• Molecular Formula: C32H34ClN5O5S
• Molecular Weight: 636.17 g/mol
• Exact Mass: 635.20
• IUPAC Name: 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C32H34ClN5O5S/c1-5-11-30-34-38(28-14-9-8-13-27(28)33)32(39)37(30)19-23-16-17-25(24(18-23)20-42-6-2)26-12-7-10-15-29(26)44(40,41)36-31-21(3)22(4)43-35-31/h7-10,12-18H,5-6,11,19-20H2,1-4H3,(H,35,36)
• InChIKey: QFXKEQMLAJZUGN-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 121.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.17
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 167442640) is 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is QFXKEQMLAJZUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O5S/c1-5-11-30-34-38(28-14-9-8-13-27(28)33)32(39)37(30)19-23-16-17-25(24(18-23)20-42-6-2)26-12-7-10-15-29(26)44(40,41)36-31-21(3)22(4)43-35-31/h7-10,12-18H,5-6,11,19-20H2,1-4H3,(H,35,36).

What are the key properties of 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 636.17 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 167442640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).