4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride

C27H33Cl2N3O3S — CID 160821680

About 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride

4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride (PubChem CID 160821680) has the molecular formula C27H33Cl2N3O3S and a molecular weight of 550.55 g/mol. Its IUPAC name is 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride
• PubChem CID: 160821680
• Molecular Formula: C27H33Cl2N3O3S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 549.16
• IUPAC Name: 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride
• SMILES: Cl.Cn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N2CCC2)CC3)c1
• InChI: InChI=1S/C27H32ClN3O3S.ClH/c1-30-18-27(29-19-30)35(32,33)14-4-13-34-23-9-7-21-8-10-26(31-11-3-12-31)25(24(21)17-23)16-20-5-2-6-22(28)15-20;/h2,5-7,9,15,17-19,25-26H,3-4,8,10-14,16H2,1H3;1H
• InChIKey: QUMJXPZPCCLUHZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride?

The IUPAC name of 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride (CID 160821680) is 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride.

What is the SMILES notation for 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride?

The canonical SMILES for 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride is Cl.Cn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N2CCC2)CC3)c1.

What is the InChIKey of 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride?

The InChIKey is QUMJXPZPCCLUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3S.ClH/c1-30-18-27(29-19-30)35(32,33)14-4-13-34-23-9-7-21-8-10-26(31-11-3-12-31)25(24(21)17-23)16-20-5-2-6-22(28)15-20;/h2,5-7,9,15,17-19,25-26H,3-4,8,10-14,16H2,1H3;1H.

What are the key properties of 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride?

4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride has a molecular weight of 550.55 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride is sourced from PubChem (CID 160821680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).