N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide

C26H28FN3O3S — CID 66868789

IUPACN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2)c1cccnc1
InChIInChI=1S/C26H28FN3O3S/c27-21-5-1-4-20(16-21)26(10-3-11-26)25-24-17-22(8-7-19(24)9-13-29-25)33-15-14-30-34(31,32)23-6-2-12-28-18-23/h1-2,4-8,12,16-18,25,29-30H,3,9-11,13-15H2
InChIKeyXXIOVZFFIAAKTN-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.89
Rot. Bonds8

About N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide

N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide (PubChem CID 66868789) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide
PubChem CID66868789
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC NameN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2)c1cccnc1
InChIInChI=1S/C26H28FN3O3S/c27-21-5-1-4-20(16-21)26(10-3-11-26)25-24-17-22(8-7-19(24)9-13-29-25)33-15-14-30-34(31,32)23-6-2-12-28-18-23/h1-2,4-8,12,16-18,25,29-30H,3,9-11,13-15H2
InChIKeyXXIOVZFFIAAKTN-UHFFFAOYSA-N
XLogP3.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide (CID 66868789) is N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide is O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2)c1cccnc1.
What is the InChIKey of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide?
The InChIKey is XXIOVZFFIAAKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c27-21-5-1-4-20(16-21)26(10-3-11-26)25-24-17-22(8-7-19(24)9-13-29-25)33-15-14-30-34(31,32)23-6-2-12-28-18-23/h1-2,4-8,12,16-18,25,29-30H,3,9-11,13-15H2.
What are the key properties of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide?
N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide has a molecular weight of 481.59 g/mol, XLogP of 3.89, 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-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66868789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).