2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide

C21H22N4O6S — CID 155411206

About 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide

2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155411206) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
• PubChem CID: 155411206
• Molecular Formula: C21H22N4O6S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.13
• IUPAC Name: 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
• SMILES: COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3nccc3C)cc(OC)c12
• InChI: InChI=1S/C21H22N4O6S/c1-13-8-9-22-25(13)12-14-10-17(30-4)19-18(11-14)31-23-21(19)24-32(26,27)20-15(28-2)6-5-7-16(20)29-3/h5-11H,12H2,1-4H3,(H,23,24)
• InChIKey: GEQMWJGTEXMGPS-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 117.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155411206) is 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide.

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

The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3nccc3C)cc(OC)c12.

What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?

The InChIKey is GEQMWJGTEXMGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13-8-9-22-25(13)12-14-10-17(30-4)19-18(11-14)31-23-21(19)24-32(26,27)20-15(28-2)6-5-7-16(20)29-3/h5-11H,12H2,1-4H3,(H,23,24).

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

2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 458.50 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155411206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).