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

C22H22N4O6S — CID 53075729

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

3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 53075729) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 53075729
• Molecular Formula: C22H22N4O6S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.13
• IUPAC Name: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
• SMILES: COc1cccc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CCC3)n2)c1
• InChI: InChI=1S/C22H22N4O6S/c1-30-16-7-2-4-14(10-16)12-23-33(28,29)17-8-9-18-19(11-17)31-22(27)26(18)13-20-24-21(32-25-20)15-5-3-6-15/h2,4,7-11,15,23H,3,5-6,12-13H2,1H3
• InChIKey: LLDUJBHGIWRWMP-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 129.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 53075729) is 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

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

The canonical SMILES for 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is COc1cccc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CCC3)n2)c1.

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

The InChIKey is LLDUJBHGIWRWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-30-16-7-2-4-14(10-16)12-23-33(28,29)17-8-9-18-19(11-17)31-22(27)26(18)13-20-24-21(32-25-20)15-5-3-6-15/h2,4,7-11,15,23H,3,5-6,12-13H2,1H3.

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

3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 470.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 53075729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).