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

C26H28FN3O3S — CID 58246204

IUPACN-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)NCC2)c1cccnc1
InChIInChI=1S/C26H28FN3O3S/c27-21-7-5-20(6-8-21)26(11-2-12-26)25-24-17-22(9-4-19(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
InChIKeyQNDHUFPYAJWLNB-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.89
Rot. Bonds8

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

N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide (PubChem CID 58246204) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide
PubChem CID58246204
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC NameN-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)NCC2)c1cccnc1
InChIInChI=1S/C26H28FN3O3S/c27-21-7-5-20(6-8-21)26(11-2-12-26)25-24-17-22(9-4-19(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
InChIKeyQNDHUFPYAJWLNB-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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Related Compounds

Benzyloxyisoquinoline, 6
CID 42618163
N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11545475
2-Fluoro-N-{4-[(6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 11757324
N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)phenoxy)piperidin-1-yl)ethyl)cyclohexyl)pyridine-3-sulfonamide
CID 44435099
N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4-dimethylbenzenesulfonamide
CID 57651617
Benzyloxyisoquinoline, 7
CID 42618164
4-(7-Piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide
CID 42618140
[4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide
CID 42618141
4-(7-Piperidin-3-yloxyisoquinolin-6-yl)benzenesulfonamide
CID 42618155
4-[7-(Piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
CID 42618156
4-[7-(Piperidin-4-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
CID 42618158
N-[6-(6-Methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-hexyl]-benzenesulfonamide
CID 44344283

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide (CID 58246204) is N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide is O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)NCC2)c1cccnc1.
What is the InChIKey of N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide?
The InChIKey is QNDHUFPYAJWLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c27-21-7-5-20(6-8-21)26(11-2-12-26)25-24-17-22(9-4-19(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.
What are the key properties of N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide?
N-[2-[[1-[1-(4-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-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 58246204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).