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

C12H16ClFN2O3S — CID 120884179

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
SMILESCS(=O)(=O)CC(=O)Nc1ccc2c(c1F)CCNC2.Cl
InChIInChI=1S/C12H15FN2O3S.ClH/c1-19(17,18)7-11(16)15-10-3-2-8-6-14-5-4-9(8)12(10)13;/h2-3,14H,4-7H2,1H3,(H,15,16);1H
InChIKeyXTLVZOFGUCQSKD-UHFFFAOYSA-N
MW322.79 g/mol
LogP0.88
Rot. Bonds3

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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride (PubChem CID 120884179) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
PubChem CID120884179
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
SMILESCS(=O)(=O)CC(=O)Nc1ccc2c(c1F)CCNC2.Cl
InChIInChI=1S/C12H15FN2O3S.ClH/c1-19(17,18)7-11(16)15-10-3-2-8-6-14-5-4-9(8)12(10)13;/h2-3,14H,4-7H2,1H3,(H,15,16);1H
InChIKeyXTLVZOFGUCQSKD-UHFFFAOYSA-N
XLogP0.88
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 50.88
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-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
CID 120883299
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
CID 120881504
2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120882028
2-(2-ethoxyethoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883699
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 120882749
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 120880970
2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120884075
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744
2-(4-ethylpiperazin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120883660
2-cyclopentyloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120882311
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120882759

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride (CID 120884179) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride is CS(=O)(=O)CC(=O)Nc1ccc2c(c1F)CCNC2.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride?
The InChIKey is XTLVZOFGUCQSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S.ClH/c1-19(17,18)7-11(16)15-10-3-2-8-6-14-5-4-9(8)12(10)13;/h2-3,14H,4-7H2,1H3,(H,15,16);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride has a molecular weight of 322.79 g/mol, XLogP of 0.88, 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-methylsulfonylacetamide;hydrochloride is sourced from PubChem (CID 120884179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).