3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide

C21H19FN4O5S — CID 53075738

About 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 53075738) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 53075738
• Molecular Formula: C21H19FN4O5S
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.11
• IUPAC Name: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
• SMILES: Cc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CCC2)n1
• InChI: InChI=1S/C21H19FN4O5S/c1-12-9-14(22)5-7-16(12)25-32(28,29)15-6-8-17-18(10-15)30-21(27)26(17)11-19-23-20(31-24-19)13-3-2-4-13/h5-10,13,25H,2-4,11H2,1H3
• InChIKey: SAKCLKZXMWLZLR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 120.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 53075738) is 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is Cc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CCC2)n1.

What is the InChIKey of 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?

The InChIKey is SAKCLKZXMWLZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5S/c1-12-9-14(22)5-7-16(12)25-32(28,29)15-6-8-17-18(10-15)30-21(27)26(17)11-19-23-20(31-24-19)13-3-2-4-13/h5-10,13,25H,2-4,11H2,1H3.

What are the key properties of 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?

3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 458.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 53075738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).