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

C18H18ClF3N2O3S — CID 120881033

IUPAC4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)c1ccc(CS(=O)(=O)C(F)F)cc1
InChIInChI=1S/C18H17F3N2O3S.ClH/c19-16-14-7-8-22-9-13(14)5-6-15(16)23-17(24)12-3-1-11(2-4-12)10-27(25,26)18(20)21;/h1-6,18,22H,7-10H2,(H,23,24);1H
InChIKeyGRRAAPFPXKNVKP-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.28
Rot. Bonds5

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

4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride (PubChem CID 120881033) has the molecular formula C18H18ClF3N2O3S and a molecular weight of 434.87 g/mol. Its IUPAC name is 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
PubChem CID120881033
Molecular FormulaC18H18ClF3N2O3S
Molecular Weight434.87 g/mol
Exact Mass434.07
IUPAC Name4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)c1ccc(CS(=O)(=O)C(F)F)cc1
InChIInChI=1S/C18H17F3N2O3S.ClH/c19-16-14-7-8-22-9-13(14)5-6-15(16)23-17(24)12-3-1-11(2-4-12)10-27(25,26)18(20)21;/h1-6,18,22H,7-10H2,(H,23,24);1H
InChIKeyGRRAAPFPXKNVKP-UHFFFAOYSA-N
XLogP3.28
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
CID 120881313
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)-4-propan-2-ylbenzamide
CID 120881766
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-(propylsulfonylamino)benzamide;hydrochloride
CID 120882089
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 120880970
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)-4-(thiomorpholin-4-ylmethyl)benzamide
CID 120881986
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 120882700
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
4-cyclobutyloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120882637

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride?
The IUPAC name of 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride (CID 120881033) is 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride?
The canonical SMILES for 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride is Cl.O=C(Nc1ccc2c(c1F)CCNC2)c1ccc(CS(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride?
The InChIKey is GRRAAPFPXKNVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S.ClH/c19-16-14-7-8-22-9-13(14)5-6-15(16)23-17(24)12-3-1-11(2-4-12)10-27(25,26)18(20)21;/h1-6,18,22H,7-10H2,(H,23,24);1H.
What are the key properties of 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride?
4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride has a molecular weight of 434.87 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 120881033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).