2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid

C25H32ClN3O5S — CID 66868697

About 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid

2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid (PubChem CID 66868697) has the molecular formula C25H32ClN3O5S and a molecular weight of 522.07 g/mol. Its IUPAC name is 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid
• PubChem CID: 66868697
• Molecular Formula: C25H32ClN3O5S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid
• SMILES: O=C(O)NCCNS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
• InChI: InChI=1S/C25H32ClN3O5S/c26-20-6-4-19(5-7-20)25(10-1-11-25)23-22-17-21(8-3-18(22)9-12-27-23)34-15-2-16-35(32,33)29-14-13-28-24(30)31/h3-8,17,23,27-29H,1-2,9-16H2,(H,30,31)
• InChIKey: CRDHGXCAWUJNKM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid?

The IUPAC name of 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid (CID 66868697) is 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid.

What is the SMILES notation for 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid?

The canonical SMILES for 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid is O=C(O)NCCNS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.

What is the InChIKey of 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid?

The InChIKey is CRDHGXCAWUJNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5S/c26-20-6-4-19(5-7-20)25(10-1-11-25)23-22-17-21(8-3-18(22)9-12-27-23)34-15-2-16-35(32,33)29-14-13-28-24(30)31/h3-8,17,23,27-29H,1-2,9-16H2,(H,30,31).

What are the key properties of 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid?

2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid has a molecular weight of 522.07 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonylamino]ethylcarbamic acid is sourced from PubChem (CID 66868697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).