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

C19H23ClFN3O3S — CID 120882089

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl
InChIInChI=1S/C19H22FN3O3S.ClH/c1-2-11-27(25,26)23-15-6-3-13(4-7-15)19(24)22-17-8-5-14-12-21-10-9-16(14)18(17)20;/h3-8,21,23H,2,9-12H2,1H3,(H,22,24);1H
InChIKeyUMGNOBUTJLDZJL-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.30
Rot. Bonds6

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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride (PubChem CID 120882089) has the molecular formula C19H23ClFN3O3S and a molecular weight of 427.93 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride
PubChem CID120882089
Molecular FormulaC19H23ClFN3O3S
Molecular Weight427.93 g/mol
Exact Mass427.11
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl
InChIInChI=1S/C19H22FN3O3S.ClH/c1-2-11-27(25,26)23-15-6-3-13(4-7-15)19(24)22-17-8-5-14-12-21-10-9-16(14)18(17)20;/h3-8,21,23H,2,9-12H2,1H3,(H,22,24);1H
InChIKeyUMGNOBUTJLDZJL-UHFFFAOYSA-N
XLogP3.30
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.30
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-(propylsulfonylamino)benzamide
CID 120881058
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
CID 120881504
4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881033
4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide
CID 120881228
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-propan-2-ylbenzamide
CID 120881766
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
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)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524
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)-4-(propylsulfonylamino)benzamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride (CID 120882089) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride is CCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride?
The InChIKey is UMGNOBUTJLDZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S.ClH/c1-2-11-27(25,26)23-15-6-3-13(4-7-15)19(24)22-17-8-5-14-12-21-10-9-16(14)18(17)20;/h3-8,21,23H,2,9-12H2,1H3,(H,22,24);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 3.30, 6 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)-4-(propylsulfonylamino)benzamide;hydrochloride is sourced from PubChem (CID 120882089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).