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

C27H26N4O6S2 — CID 44922063

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 44922063) has the molecular formula C27H26N4O6S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 44922063
• Molecular Formula: C27H26N4O6S2
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.13
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1
• InChI: InChI=1S/C27H26N4O6S2/c1-18(2)38(33,34)23-11-9-21(10-12-23)26-29-30-27(37-26)28-25(32)20-7-13-24(14-8-20)39(35,36)31-16-15-19-5-3-4-6-22(19)17-31/h3-14,18H,15-17H2,1-2H3,(H,28,30,32)
• InChIKey: FKTKKRQPKLOFFB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 139.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.92
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-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 44922063) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is CC(C)S(=O)(=O)c1ccc(-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-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is FKTKKRQPKLOFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6S2/c1-18(2)38(33,34)23-11-9-21(10-12-23)26-29-30-27(37-26)28-25(32)20-7-13-24(14-8-20)39(35,36)31-16-15-19-5-3-4-6-22(19)17-31/h3-14,18H,15-17H2,1-2H3,(H,28,30,32).

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 566.66 g/mol, XLogP of 3.92, 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-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 44922063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).