N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide

C14H21FN2O2S — CID 56791322

IUPACN-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCN1CCc2ccc(F)cc2C1C
InChIInChI=1S/C14H21FN2O2S/c1-3-20(18,19)16-7-9-17-8-6-12-4-5-13(15)10-14(12)11(17)2/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyNHBPUNARXSYBNM-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.68
Rot. Bonds5

About N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide

N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide (PubChem CID 56791322) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide
PubChem CID56791322
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC NameN-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCN1CCc2ccc(F)cc2C1C
InChIInChI=1S/C14H21FN2O2S/c1-3-20(18,19)16-7-9-17-8-6-12-4-5-13(15)10-14(12)11(17)2/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyNHBPUNARXSYBNM-UHFFFAOYSA-N
XLogP1.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
CID 583321
1-(Methylsulfonyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 787181
Wy 27127
CID 125697
N-[(1,3,4,6,7,11bbeta-Hexahydro-2H-benzo[a]quinolizin)-2alpha-yl]-N-methyl-1-propanesulfonamide
CID 12783216
CID 14107006
CID 14107006
N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-methylsulfonylamino]ethyl]propane-1-sulfonamide
CID 44296459
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 44296728
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-[2-(methanesulfonamido)ethyl]propane-1-sulfonamide
CID 44296854
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-[2-(methanesulfonamido)ethyl]ethanesulfonamide
CID 44296855
N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-ethylsulfonylamino]ethyl]ethanesulfonamide
CID 44296912
3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10108068

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide?
The IUPAC name of N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide (CID 56791322) is N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide is CCS(=O)(=O)NCCN1CCc2ccc(F)cc2C1C.
What is the InChIKey of N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide?
The InChIKey is NHBPUNARXSYBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-3-20(18,19)16-7-9-17-8-6-12-4-5-13(15)10-14(12)11(17)2/h4-5,10-11,16H,3,6-9H2,1-2H3.
What are the key properties of N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide?
N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide has a molecular weight of 300.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]ethanesulfonamide is sourced from PubChem (CID 56791322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).