N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride

C13H18ClFN2O3S — CID 120883299

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc2c(c1F)CCNC2)S(C)(=O)=O.Cl
InChIInChI=1S/C13H17FN2O3S.ClH/c1-8(20(2,18)19)13(17)16-11-4-3-9-7-15-6-5-10(9)12(11)14;/h3-4,8,15H,5-7H2,1-2H3,(H,16,17);1H
InChIKeyYVXZTNHMCPRROW-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.26
Rot. Bonds3

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride (PubChem CID 120883299) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
PubChem CID120883299
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc2c(c1F)CCNC2)S(C)(=O)=O.Cl
InChIInChI=1S/C13H17FN2O3S.ClH/c1-8(20(2,18)19)13(17)16-11-4-3-9-7-15-6-5-10(9)12(11)14;/h3-4,8,15H,5-7H2,1-2H3,(H,16,17);1H
InChIKeyYVXZTNHMCPRROW-UHFFFAOYSA-N
XLogP1.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
(2R)-2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide
CID 120880934
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methyl-2-phenylbutanamide;hydrochloride
CID 120883137
2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride
CID 120883917
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenyl)propanamide;hydrochloride
CID 120883861
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenoxy)propanamide
CID 120883970
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;dihydrochloride
CID 120882617
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
CID 120881504
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide
CID 120881854
2-(4-chloro-3-methylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120882527

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride (CID 120883299) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride is CC(C(=O)Nc1ccc2c(c1F)CCNC2)S(C)(=O)=O.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride?
The InChIKey is YVXZTNHMCPRROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S.ClH/c1-8(20(2,18)19)13(17)16-11-4-3-9-7-15-6-5-10(9)12(11)14;/h3-4,8,15H,5-7H2,1-2H3,(H,16,17);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride is sourced from PubChem (CID 120883299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).