N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride

C26H30Cl3N3O3S — CID 66868627

About N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride

N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride (PubChem CID 66868627) has the molecular formula C26H30Cl3N3O3S and a molecular weight of 570.97 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride
• PubChem CID: 66868627
• Molecular Formula: C26H30Cl3N3O3S
• Molecular Weight: 570.97 g/mol
• Exact Mass: 569.11
• IUPAC Name: N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride
• SMILES: Cl.Cl.O=S(=O)(NCCOc1ccc2c(c1)CCNC2C1(c2ccc(Cl)cc2)CCC1)c1cccnc1
• InChI: InChI=1S/C26H28ClN3O3S.2ClH/c27-21-6-4-20(5-7-21)26(11-2-12-26)25-24-9-8-22(17-19(24)10-14-29-25)33-16-15-30-34(31,32)23-3-1-13-28-18-23;;/h1,3-9,13,17-18,25,29-30H,2,10-12,14-16H2;2*1H
• InChIKey: CTMLKIKAYDALKB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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 N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride?

The IUPAC name of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride (CID 66868627) is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride.

What is the SMILES notation for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride?

The canonical SMILES for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(NCCOc1ccc2c(c1)CCNC2C1(c2ccc(Cl)cc2)CCC1)c1cccnc1.

What is the InChIKey of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride?

The InChIKey is CTMLKIKAYDALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S.2ClH/c27-21-6-4-20(5-7-21)26(11-2-12-26)25-24-9-8-22(17-19(24)10-14-29-25)33-16-15-30-34(31,32)23-3-1-13-28-18-23;;/h1,3-9,13,17-18,25,29-30H,2,10-12,14-16H2;2*1H.

What are the key properties of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride?

N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride has a molecular weight of 570.97 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethyl]pyridine-3-sulfonamide;dihydrochloride is sourced from PubChem (CID 66868627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).