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

C24H31FN2O3S — CID 66868683

IUPACN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2
InChIInChI=1S/C24H31FN2O3S/c1-2-15-31(28,29)27-13-14-30-21-8-7-18-9-12-26-23(22(18)17-21)24(10-4-11-24)19-5-3-6-20(25)16-19/h3,5-8,16-17,23,26-27H,2,4,9-15H2,1H3
InChIKeyLEEGLBMDJSUWBA-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.84
Rot. Bonds9

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

N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 66868683) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
PubChem CID66868683
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC NameN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2
InChIInChI=1S/C24H31FN2O3S/c1-2-15-31(28,29)27-13-14-30-21-8-7-18-9-12-26-23(22(18)17-21)24(10-4-11-24)19-5-3-6-20(25)16-19/h3,5-8,16-17,23,26-27H,2,4,9-15H2,1H3
InChIKeyLEEGLBMDJSUWBA-UHFFFAOYSA-N
XLogP3.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]propane-1-sulfonamide?
The IUPAC name of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (CID 66868683) is N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2.
What is the InChIKey of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The InChIKey is LEEGLBMDJSUWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-2-15-31(28,29)27-13-14-30-21-8-7-18-9-12-26-23(22(18)17-21)24(10-4-11-24)19-5-3-6-20(25)16-19/h3,5-8,16-17,23,26-27H,2,4,9-15H2,1H3.
What are the key properties of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 446.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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]propane-1-sulfonamide is sourced from PubChem (CID 66868683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).