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

C21H22N4O5S — CID 155423026

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

2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide (PubChem CID 155423026) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide.

Molecular Properties

• Compound Name: 2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide
• PubChem CID: 155423026
• Molecular Formula: C21H22N4O5S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.13
• IUPAC Name: 2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide
• SMILES: COc1cccc(OC)c1S(=O)Nc1noc2cc(Cn3ccc(C)n3)cc(OC)c12
• InChI: InChI=1S/C21H22N4O5S/c1-13-8-9-25(22-13)12-14-10-17(29-4)19-18(11-14)30-23-21(19)24-31(26)20-15(27-2)6-5-7-16(20)28-3/h5-11H,12H2,1-4H3,(H,23,24)
• InChIKey: FSVXSOZTDSXOKP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 100.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide (CID 155423026) is 2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide.

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

The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide is COc1cccc(OC)c1S(=O)Nc1noc2cc(Cn3ccc(C)n3)cc(OC)c12.

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

The InChIKey is FSVXSOZTDSXOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-13-8-9-25(22-13)12-14-10-17(29-4)19-18(11-14)30-23-21(19)24-31(26)20-15(27-2)6-5-7-16(20)28-3/h5-11H,12H2,1-4H3,(H,23,24).

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

2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide has a molecular weight of 442.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide is sourced from PubChem (CID 155423026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).