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

C26H24N4O4S — CID 16831180

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 16831180) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 16831180
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1C
• InChI: InChI=1S/C26H24N4O4S/c1-17-7-8-21(15-18(17)2)25-28-29-26(34-25)27-24(31)20-9-11-23(12-10-20)35(32,33)30-14-13-19-5-3-4-6-22(19)16-30/h3-12,15H,13-14,16H2,1-2H3,(H,27,29,31)
• InChIKey: VNTDGWRHOXHAQR-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 16831180) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1C.

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

The InChIKey is VNTDGWRHOXHAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-17-7-8-21(15-18(17)2)25-28-29-26(34-25)27-24(31)20-9-11-23(12-10-20)35(32,33)30-14-13-19-5-3-4-6-22(19)16-30/h3-12,15H,13-14,16H2,1-2H3,(H,27,29,31).

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 488.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 16831180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).