3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride

C26H31ClFN3O2S — CID 155546189

About 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride

3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride (PubChem CID 155546189) has the molecular formula C26H31ClFN3O2S and a molecular weight of 504.07 g/mol. Its IUPAC name is 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride.

Molecular Properties

• Compound Name: 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride
• PubChem CID: 155546189
• Molecular Formula: C26H31ClFN3O2S
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.18
• IUPAC Name: 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride
• SMILES: Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C26H30FN3O2S.ClH/c27-22-11-3-4-12-23(22)29-19-17-28(18-20-29)15-5-1-2-6-16-30-24-13-7-9-21-10-8-14-25(26(21)24)33(30,31)32;/h3-4,7-14H,1-2,5-6,15-20H2;1H
• InChIKey: GBCLDFHUSDVERP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride?

The IUPAC name of 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride (CID 155546189) is 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride.

What is the SMILES notation for 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride?

The canonical SMILES for 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride is Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2F)CC1.

What is the InChIKey of 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride?

The InChIKey is GBCLDFHUSDVERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S.ClH/c27-22-11-3-4-12-23(22)29-19-17-28(18-20-29)15-5-1-2-6-16-30-24-13-7-9-21-10-8-14-25(26(21)24)33(30,31)32;/h3-4,7-14H,1-2,5-6,15-20H2;1H.

What are the key properties of 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride?

3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride has a molecular weight of 504.07 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride is sourced from PubChem (CID 155546189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).