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

C25H27FN2O3S2 — CID 66868931

IUPACN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2)c1cccs1
InChIInChI=1S/C25H27FN2O3S2/c26-20-5-1-4-19(16-20)25(10-3-11-25)24-22-17-21(8-7-18(22)9-12-27-24)31-14-13-28-33(29,30)23-6-2-15-32-23/h1-2,4-8,15-17,24,27-28H,3,9-14H2
InChIKeyZIHDYYYLJHPRKH-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.55
Rot. Bonds8

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

N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide (PubChem CID 66868931) has the molecular formula C25H27FN2O3S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide
PubChem CID66868931
Molecular FormulaC25H27FN2O3S2
Molecular Weight486.63 g/mol
Exact Mass486.14
IUPAC NameN-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2)c1cccs1
InChIInChI=1S/C25H27FN2O3S2/c26-20-5-1-4-19(16-20)25(10-3-11-25)24-22-17-21(8-7-18(22)9-12-27-24)31-14-13-28-33(29,30)23-6-2-15-32-23/h1-2,4-8,15-17,24,27-28H,3,9-14H2
InChIKeyZIHDYYYLJHPRKH-UHFFFAOYSA-N
XLogP4.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide (CID 66868931) is N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide is O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3cccc(F)c3)CCC1)NCC2)c1cccs1.
What is the InChIKey of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide?
The InChIKey is ZIHDYYYLJHPRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S2/c26-20-5-1-4-19(16-20)25(10-3-11-25)24-22-17-21(8-7-18(22)9-12-27-24)31-14-13-28-33(29,30)23-6-2-15-32-23/h1-2,4-8,15-17,24,27-28H,3,9-14H2.
What are the key properties of N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide?
N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide has a molecular weight of 486.63 g/mol, XLogP of 4.55, 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]thiophene-2-sulfonamide is sourced from PubChem (CID 66868931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).