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

C18H21ClFN3O3S — CID 120881911

IUPAC3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
SMILESCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl
InChIInChI=1S/C18H20FN3O3S.ClH/c1-2-21-26(24,25)14-5-3-4-12(10-14)18(23)22-16-7-6-13-11-20-9-8-15(13)17(16)19;/h3-7,10,20-21H,2,8-9,11H2,1H3,(H,22,23);1H
InChIKeyKSFHVUGXLDMBAR-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.44
Rot. Bonds5

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

3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride (PubChem CID 120881911) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
PubChem CID120881911
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC Name3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
SMILESCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl
InChIInChI=1S/C18H20FN3O3S.ClH/c1-2-21-26(24,25)14-5-3-4-12(10-14)18(23)22-16-7-6-13-11-20-9-8-15(13)17(16)19;/h3-7,10,20-21H,2,8-9,11H2,1H3,(H,22,23);1H
InChIKeyKSFHVUGXLDMBAR-UHFFFAOYSA-N
XLogP2.44
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.44
H-Bond Donors ≤ 53
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)-3-(propylsulfonylamino)benzamide
CID 120881058
3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 120883477
3-(ethylsulfamoyl)-N-(2-fluoro-4-methylphenyl)benzamide
CID 26698365
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 120882547
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
3-(ethylsulfamoyl)-N-(4-fluoro-2-methoxyphenyl)benzamide
CID 33069732
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(2,4-dimethylphenyl)-3-(ethylsulfamoyl)benzamide
CID 26538648
4-butan-2-yloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120882245
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride
CID 120883987
3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride
CID 120881103

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride?
The IUPAC name of 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride (CID 120881911) is 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride?
The canonical SMILES for 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride is CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl.
What is the InChIKey of 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride?
The InChIKey is KSFHVUGXLDMBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S.ClH/c1-2-21-26(24,25)14-5-3-4-12(10-14)18(23)22-16-7-6-13-11-20-9-8-15(13)17(16)19;/h3-7,10,20-21H,2,8-9,11H2,1H3,(H,22,23);1H.
What are the key properties of 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride?
3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride has a molecular weight of 413.90 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 120881911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).