1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine

C29H44N2O5S — CID 167275920

About 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine

1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine (PubChem CID 167275920) has the molecular formula C29H44N2O5S and a molecular weight of 532.75 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine.

Molecular Properties

• Compound Name: 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine
• PubChem CID: 167275920
• Molecular Formula: C29H44N2O5S
• Molecular Weight: 532.75 g/mol
• Exact Mass: 532.30
• IUPAC Name: 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine
• SMILES: CS(=O)(=O)N1CCN(CCOc2ccc(C3CCCC4(CC5CC6CC(C5)CC(C6)OO4)C3)cc2)CC1
• InChI: InChI=1S/C29H44N2O5S/c1-37(32,33)31-11-9-30(10-12-31)13-14-34-27-6-4-25(5-7-27)26-3-2-8-29(21-26)20-24-16-22-15-23(17-24)19-28(18-22)35-36-29/h4-7,22-24,26,28H,2-3,8-21H2,1H3
• InChIKey: GJDGLTNGNCKVMF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine?

The IUPAC name of 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine (CID 167275920) is 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine.

What is the SMILES notation for 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine?

The canonical SMILES for 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine is CS(=O)(=O)N1CCN(CCOc2ccc(C3CCCC4(CC5CC6CC(C5)CC(C6)OO4)C3)cc2)CC1.

What is the InChIKey of 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine?

The InChIKey is GJDGLTNGNCKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O5S/c1-37(32,33)31-11-9-30(10-12-31)13-14-34-27-6-4-25(5-7-27)26-3-2-8-29(21-26)20-24-16-22-15-23(17-24)19-28(18-22)35-36-29/h4-7,22-24,26,28H,2-3,8-21H2,1H3.

What are the key properties of 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine?

1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine has a molecular weight of 532.75 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine is sourced from PubChem (CID 167275920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).