3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

C23H30FN3O3S — CID 66868677

IUPAC3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCF)NCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2
InChIInChI=1S/C23H30FN3O3S/c24-11-4-16-31(28,29)27-14-15-30-19-7-6-18-8-13-26-22(20(18)17-19)23(9-3-10-23)21-5-1-2-12-25-21/h1-2,5-7,12,17,22,26-27H,3-4,8-11,13-16H2
InChIKeyNOFCDZPALRFKTD-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.05
Rot. Bonds10

About 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 66868677) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
PubChem CID66868677
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCF)NCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2
InChIInChI=1S/C23H30FN3O3S/c24-11-4-16-31(28,29)27-14-15-30-19-7-6-18-8-13-26-22(20(18)17-19)23(9-3-10-23)21-5-1-2-12-25-21/h1-2,5-7,12,17,22,26-27H,3-4,8-11,13-16H2
InChIKeyNOFCDZPALRFKTD-UHFFFAOYSA-N
XLogP3.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.05
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 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (CID 66868677) is 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is O=S(=O)(CCCF)NCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2.
What is the InChIKey of 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The InChIKey is NOFCDZPALRFKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c24-11-4-16-31(28,29)27-14-15-30-19-7-6-18-8-13-26-22(20(18)17-19)23(9-3-10-23)21-5-1-2-12-25-21/h1-2,5-7,12,17,22,26-27H,3-4,8-11,13-16H2.
What are the key properties of 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 447.58 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 66868677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).