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

C54H54N2O6S2 — CID 139092716

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

[(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone (PubChem CID 139092716) has the molecular formula C54H54N2O6S2 and a molecular weight of 891.17 g/mol. Its IUPAC name is [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone
• PubChem CID: 139092716
• Molecular Formula: C54H54N2O6S2
• Molecular Weight: 891.17 g/mol
• Exact Mass: 890.34
• IUPAC Name: [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone
• SMILES: Cc1ccc(S(=O)(=O)N2CC3=CCCC[C@@H]3[C@@H](C(=O)c3cccc4ccccc34)C2)cc1.Cc1ccc(S(=O)(=O)N2CC3=CCCC[C@H]3[C@H](C(=O)c3cccc4ccccc34)C2)cc1
• InChI: InChI=1S/2C27H27NO3S/c2*1-19-13-15-22(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*2,4,6-10,12-16,24,26H,3,5,11,17-18H2,1H3/t2*24-,26-/m10/s1
• InChIKey: ZGXMRJLZIPVHHT-LBGBCCLOSA-N
• XLogP: 10.76
• TPSA: 108.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.17
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone (CID 139092716) is [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone.

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

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

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

The InChIKey is ZGXMRJLZIPVHHT-LBGBCCLOSA-N. The full InChI is InChI=1S/2C27H27NO3S/c2*1-19-13-15-22(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*2,4,6-10,12-16,24,26H,3,5,11,17-18H2,1H3/t2*24-,26-/m10/s1.

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

[(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 891.17 g/mol, XLogP of 10.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 139092716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).