3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide

C21H22N4O4S — CID 166888076

About 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide

3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide (PubChem CID 166888076) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• PubChem CID: 166888076
• Molecular Formula: C21H22N4O4S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.14
• IUPAC Name: 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• SMILES: Cc1ccc(C(=O)NCc2cnn(C)c2)cc1NS(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H22N4O4S/c1-14-3-4-17(21(26)22-11-15-12-23-25(2)13-15)10-19(14)24-30(27,28)18-5-6-20-16(9-18)7-8-29-20/h3-6,9-10,12-13,24H,7-8,11H2,1-2H3,(H,22,26)
• InChIKey: YEHLIJSMQTZNKV-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide?

The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide (CID 166888076) is 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide.

What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide?

The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide is Cc1ccc(C(=O)NCc2cnn(C)c2)cc1NS(=O)(=O)c1ccc2c(c1)CCO2.

What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide?

The InChIKey is YEHLIJSMQTZNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-3-4-17(21(26)22-11-15-12-23-25(2)13-15)10-19(14)24-30(27,28)18-5-6-20-16(9-18)7-8-29-20/h3-6,9-10,12-13,24H,7-8,11H2,1-2H3,(H,22,26).

What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide?

3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 166888076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).