N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide

C15H21FN2O3S — CID 71862172

IUPACN-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)CC(=O)N1CCc2cc(F)ccc2C1C
InChIInChI=1S/C15H21FN2O3S/c1-4-22(20,21)17(3)10-15(19)18-8-7-12-9-13(16)5-6-14(12)11(18)2/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyJGEOZGXLHVXPPN-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.55
Rot. Bonds4

About N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide

N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide (PubChem CID 71862172) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
PubChem CID71862172
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC NameN-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)CC(=O)N1CCc2cc(F)ccc2C1C
InChIInChI=1S/C15H21FN2O3S/c1-4-22(20,21)17(3)10-15(19)18-8-7-12-9-13(16)5-6-14(12)11(18)2/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyJGEOZGXLHVXPPN-UHFFFAOYSA-N
XLogP1.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide?
The IUPAC name of N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide (CID 71862172) is N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)CC(=O)N1CCc2cc(F)ccc2C1C.
What is the InChIKey of N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide?
The InChIKey is JGEOZGXLHVXPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-4-22(20,21)17(3)10-15(19)18-8-7-12-9-13(16)5-6-14(12)11(18)2/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide?
N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide has a molecular weight of 328.41 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide is sourced from PubChem (CID 71862172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).