N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide

C18H19FN2O3S — CID 120881504

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1
InChIInChI=1S/C18H19FN2O3S/c1-25(23,24)11-12-2-4-13(5-3-12)18(22)21-16-7-6-14-10-20-9-8-15(14)17(16)19/h2-7,20H,8-11H2,1H3,(H,21,22)
InChIKeyNXJRJDLMJWYPNP-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.27
Rot. Bonds4

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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide (PubChem CID 120881504) 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)-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
PubChem CID120881504
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1
InChIInChI=1S/C18H19FN2O3S/c1-25(23,24)11-12-2-4-13(5-3-12)18(22)21-16-7-6-14-10-20-9-8-15(14)17(16)19/h2-7,20H,8-11H2,1H3,(H,21,22)
InChIKeyNXJRJDLMJWYPNP-UHFFFAOYSA-N
XLogP2.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881033
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 120880970
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)-4-propan-2-ylbenzamide
CID 120881766
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)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
CID 120881313
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)-3,4-dimethylbenzamide
CID 120883840
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
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-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 120881042

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide (CID 120881504) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide?
The InChIKey is NXJRJDLMJWYPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-25(23,24)11-12-2-4-13(5-3-12)18(22)21-16-7-6-14-10-20-9-8-15(14)17(16)19/h2-7,20H,8-11H2,1H3,(H,21,22).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide has a molecular weight of 362.43 g/mol, XLogP of 2.27, 4 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)-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 120881504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).