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

C23H25N5O6S — CID 172528057

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

4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 172528057) has the molecular formula C23H25N5O6S and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• PubChem CID: 172528057
• Molecular Formula: C23H25N5O6S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.15
• IUPAC Name: 4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• SMILES: COc1cc(N2CCC2)cc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
• InChI: InChI=1S/C23H25N5O6S/c1-31-17-10-15(14-28-9-4-6-24-28)11-18-21(17)23(25-34-18)26-35(29,30)22-19(32-2)12-16(13-20(22)33-3)27-7-5-8-27/h4,6,9-13H,5,7-8,14H2,1-3H3,(H,25,26)
• InChIKey: HLYUSUVTBZHNIS-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 120.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 172528057) is 4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

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

The canonical SMILES for 4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(N2CCC2)cc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12.

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

The InChIKey is HLYUSUVTBZHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6S/c1-31-17-10-15(14-28-9-4-6-24-28)11-18-21(17)23(25-34-18)26-35(29,30)22-19(32-2)12-16(13-20(22)33-3)27-7-5-8-27/h4,6,9-13H,5,7-8,14H2,1-3H3,(H,25,26).

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

4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 499.55 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 172528057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).