5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C11H14BrFN2O2S — CID 75477685

IUPAC5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C11H14BrFN2O2S/c1-14(2)18(16,17)15-6-5-8-9(7-15)11(13)4-3-10(8)12/h3-4H,5-7H2,1-2H3
InChIKeyONMGFGPUAOMTDD-UHFFFAOYSA-N
MW337.21 g/mol
LogP1.75
Rot. Bonds2

About 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 75477685) has the molecular formula C11H14BrFN2O2S and a molecular weight of 337.21 g/mol. Its IUPAC name is 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID75477685
Molecular FormulaC11H14BrFN2O2S
Molecular Weight337.21 g/mol
Exact Mass335.99
IUPAC Name5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C11H14BrFN2O2S/c1-14(2)18(16,17)15-6-5-8-9(7-15)11(13)4-3-10(8)12/h3-4H,5-7H2,1-2H3
InChIKeyONMGFGPUAOMTDD-UHFFFAOYSA-N
XLogP1.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 75477685) is 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CN(C)S(=O)(=O)N1CCc2c(Br)ccc(F)c2C1.
What is the InChIKey of 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is ONMGFGPUAOMTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2S/c1-14(2)18(16,17)15-6-5-8-9(7-15)11(13)4-3-10(8)12/h3-4H,5-7H2,1-2H3.
What are the key properties of 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 337.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-fluoro-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 75477685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).