[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone

C32H34Cl2N2O6S2 — CID 169054136

About [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone (PubChem CID 169054136) has the molecular formula C32H34Cl2N2O6S2 and a molecular weight of 677.67 g/mol. Its IUPAC name is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
• PubChem CID: 169054136
• Molecular Formula: C32H34Cl2N2O6S2
• Molecular Weight: 677.67 g/mol
• Exact Mass: 676.12
• IUPAC Name: [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
• SMILES: CS(=O)(=O)C1CCN(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]23)CC1
• InChI: InChI=1S/C32H34Cl2N2O6S2/c1-43(38,39)24-14-17-35(18-15-24)31(37)36-19-16-32(44(40,41)25-6-3-2-4-7-25)27-12-11-23(20-22(27)10-13-30(32)36)42-21-26-28(33)8-5-9-29(26)34/h2-9,11-12,20,24,30H,10,13-19,21H2,1H3/t30-,32-/m1/s1
• InChIKey: XEHINYSHFBITCV-XLJNKUFUSA-N
• XLogP: 5.89
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone?

The IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone (CID 169054136) is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone.

What is the SMILES notation for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone?

The canonical SMILES for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone is CS(=O)(=O)C1CCN(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]23)CC1.

What is the InChIKey of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone?

The InChIKey is XEHINYSHFBITCV-XLJNKUFUSA-N. The full InChI is InChI=1S/C32H34Cl2N2O6S2/c1-43(38,39)24-14-17-35(18-15-24)31(37)36-19-16-32(44(40,41)25-6-3-2-4-7-25)27-12-11-23(20-22(27)10-13-30(32)36)42-21-26-28(33)8-5-9-29(26)34/h2-9,11-12,20,24,30H,10,13-19,21H2,1H3/t30-,32-/m1/s1.

What are the key properties of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone?

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone has a molecular weight of 677.67 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone is sourced from PubChem (CID 169054136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).