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

C26H24N4O6S2 — CID 43975113

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43975113) has the molecular formula C26H24N4O6S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 43975113
• Molecular Formula: C26H24N4O6S2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CS(=O)(=O)c1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1
• InChI: InChI=1S/C26H24N4O6S2/c1-37(32,33)22-10-6-18(7-11-22)16-24-28-29-26(36-24)27-25(31)20-8-12-23(13-9-20)38(34,35)30-15-14-19-4-2-3-5-21(19)17-30/h2-13H,14-17H2,1H3,(H,27,29,31)
• InChIKey: XLLUAVXXEORAMQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 139.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43975113) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is CS(=O)(=O)c1ccc(Cc2nnc(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-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is XLLUAVXXEORAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S2/c1-37(32,33)22-10-6-18(7-11-22)16-24-28-29-26(36-24)27-25(31)20-8-12-23(13-9-20)38(34,35)30-15-14-19-4-2-3-5-21(19)17-30/h2-13H,14-17H2,1H3,(H,27,29,31).

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 552.63 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43975113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).