N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide

C18H19FN2O3S — CID 120881076

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C18H19FN2O3S/c1-11-3-5-13(25(2,23)24)9-15(11)18(22)21-16-6-4-12-10-20-8-7-14(12)17(16)19/h3-6,9,20H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyUPEGHDJMOLGWLL-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.44
Rot. Bonds3

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 120881076) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide
PubChem CID120881076
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C18H19FN2O3S/c1-11-3-5-13(25(2,23)24)9-15(11)18(22)21-16-6-4-12-10-20-8-7-14(12)17(16)19/h3-6,9,20H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyUPEGHDJMOLGWLL-UHFFFAOYSA-N
XLogP2.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylbenzamide;hydrochloride
CID 120882373
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 120882587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride
CID 120883987
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-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide;hydrochloride
CID 120882169
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 120881146
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
CID 120883642
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)-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 120880970
5-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-methylthiophene-2-carboxamide;hydrochloride
CID 120883819
3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881911

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide (CID 120881076) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is UPEGHDJMOLGWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-11-3-5-13(25(2,23)24)9-15(11)18(22)21-16-6-4-12-10-20-8-7-14(12)17(16)19/h3-6,9,20H,7-8,10H2,1-2H3,(H,21,22).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 362.43 g/mol, XLogP of 2.44, 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-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 120881076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).