4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C26H24N4O5S — CID 43975638

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43975638) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 43975638
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CCOc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1
• InChI: InChI=1S/C26H24N4O5S/c1-2-34-22-11-7-20(8-12-22)25-28-29-26(35-25)27-24(31)19-9-13-23(14-10-19)36(32,33)30-16-15-18-5-3-4-6-21(18)17-30/h3-14H,2,15-17H2,1H3,(H,27,29,31)
• InChIKey: FCBJXVNQRAGHHW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 43975638) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is CCOc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is FCBJXVNQRAGHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-2-34-22-11-7-20(8-12-22)25-28-29-26(35-25)27-24(31)19-9-13-23(14-10-19)36(32,33)30-16-15-18-5-3-4-6-21(18)17-30/h3-14H,2,15-17H2,1H3,(H,27,29,31).

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 504.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43975638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).