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

C18H21ClFN3O3S — CID 120883987

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)cc(S(N)(=O)=O)c1C.Cl
InChIInChI=1S/C18H20FN3O3S.ClH/c1-10-7-13(8-16(11(10)2)26(20,24)25)18(23)22-15-4-3-12-9-21-6-5-14(12)17(15)19;/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,22,23)(H2,20,24,25);1H
InChIKeyMFMJSGKAMLPVGF-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.41
Rot. Bonds3

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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride (PubChem CID 120883987) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride
PubChem CID120883987
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)cc(S(N)(=O)=O)c1C.Cl
InChIInChI=1S/C18H20FN3O3S.ClH/c1-10-7-13(8-16(11(10)2)26(20,24)25)18(23)22-15-4-3-12-9-21-6-5-14(12)17(15)19;/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,22,23)(H2,20,24,25);1H
InChIKeyMFMJSGKAMLPVGF-UHFFFAOYSA-N
XLogP2.41
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide
CID 120881076
3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524
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)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 120881693
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
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)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide;hydrochloride
CID 120882169

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride (CID 120883987) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride is Cc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)cc(S(N)(=O)=O)c1C.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride?
The InChIKey is MFMJSGKAMLPVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S.ClH/c1-10-7-13(8-16(11(10)2)26(20,24)25)18(23)22-15-4-3-12-9-21-6-5-14(12)17(15)19;/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,22,23)(H2,20,24,25);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride has a molecular weight of 413.90 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 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)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride is sourced from PubChem (CID 120883987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).