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

C48H54N2O6S2 — CID 139092713

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

[(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone (PubChem CID 139092713) has the molecular formula C48H54N2O6S2 and a molecular weight of 819.10 g/mol. Its IUPAC name is [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone
• PubChem CID: 139092713
• Molecular Formula: C48H54N2O6S2
• Molecular Weight: 819.10 g/mol
• Exact Mass: 818.34
• IUPAC Name: [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCC[C@H]32)cc1.Cc1ccc(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCC[C@@H]32)cc1
• InChI: InChI=1S/2C24H27NO3S/c2*1-17-7-11-19(12-8-17)24(26)23-16-25(15-20-5-3-4-6-22(20)23)29(27,28)21-13-9-18(2)10-14-21/h2*5,7-14,22-23H,3-4,6,15-16H2,1-2H3/t2*22-,23-/m10/s1
• InChIKey: QGIKUFOFSQHWQW-MZXPWVSNSA-N
• XLogP: 9.07
• TPSA: 108.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.10
LogP ≤ 5	9.07
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]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone?

The IUPAC name of [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone (CID 139092713) is [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone.

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

The canonical SMILES for [(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCC[C@H]32)cc1.Cc1ccc(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCC[C@@H]32)cc1.

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

The InChIKey is QGIKUFOFSQHWQW-MZXPWVSNSA-N. The full InChI is InChI=1S/2C24H27NO3S/c2*1-17-7-11-19(12-8-17)24(26)23-16-25(15-20-5-3-4-6-22(20)23)29(27,28)21-13-9-18(2)10-14-21/h2*5,7-14,22-23H,3-4,6,15-16H2,1-2H3/t2*22-,23-/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]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone?

[(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 819.10 g/mol, XLogP of 9.07, 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]-(4-methylphenyl)methanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 139092713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).