[2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone

C27H27NO3S — CID 71722529

About [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone

[2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone (PubChem CID 71722529) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone
• PubChem CID: 71722529
• Molecular Formula: C27H27NO3S
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.17
• IUPAC Name: [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone
• SMILES: Cc1ccc(S(=O)(=O)N2CC3=CCCCC3C(C(=O)c3cccc4ccccc34)C2)cc1
• InChI: InChI=1S/C27H27NO3S/c1-19-13-15-22(16-14-19)32(30,31)28-17-21-8-3-5-11-24(21)26(18-28)27(29)25-12-6-9-20-7-2-4-10-23(20)25/h2,4,6-10,12-16,24,26H,3,5,11,17-18H2,1H3
• InChIKey: FUUJOCXDLULCJD-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone?

The IUPAC name of [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone (CID 71722529) is [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone.

What is the SMILES notation for [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone?

The canonical SMILES for [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone is Cc1ccc(S(=O)(=O)N2CC3=CCCCC3C(C(=O)c3cccc4ccccc34)C2)cc1.

What is the InChIKey of [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone?

The InChIKey is FUUJOCXDLULCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-19-13-15-22(16-14-19)32(30,31)28-17-21-8-3-5-11-24(21)26(18-28)27(29)25-12-6-9-20-7-2-4-10-23(20)25/h2,4,6-10,12-16,24,26H,3,5,11,17-18H2,1H3.

What are the key properties of [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone?

[2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 445.58 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 71722529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).