2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide

C22H22N4O6S — CID 172528014

About 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide

2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide (PubChem CID 172528014) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide
• PubChem CID: 172528014
• Molecular Formula: C22H22N4O6S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide
• SMILES: COc1ccc(C2COC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
• InChI: InChI=1S/C22H22N4O6S/c1-29-17-5-4-15(16-12-31-13-16)10-20(17)33(27,28)25-22-21-18(30-2)8-14(9-19(21)32-24-22)11-26-7-3-6-23-26/h3-10,16H,11-13H2,1-2H3,(H,24,25)
• InChIKey: LUGYINJVICIOMU-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 117.71 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	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide?

The IUPAC name of 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide (CID 172528014) is 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide?

The canonical SMILES for 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide is COc1ccc(C2COC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12.

What is the InChIKey of 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide?

The InChIKey is LUGYINJVICIOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-29-17-5-4-15(16-12-31-13-16)10-20(17)33(27,28)25-22-21-18(30-2)8-14(9-19(21)32-24-22)11-26-7-3-6-23-26/h3-10,16H,11-13H2,1-2H3,(H,24,25).

What are the key properties of 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide?

2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide has a molecular weight of 470.51 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide is sourced from PubChem (CID 172528014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).