N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide

C17H19FN2O4S2 — CID 16926561

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1
InChIInChI=1S/C17H19FN2O4S2/c1-2-25(21,22)20-9-8-13-6-7-16(10-14(13)12-20)19-26(23,24)17-5-3-4-15(18)11-17/h3-7,10-11,19H,2,8-9,12H2,1H3
InChIKeyVGLUOYZNVRJWDJ-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.33
Rot. Bonds5

About N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide (PubChem CID 16926561) has the molecular formula C17H19FN2O4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide
PubChem CID16926561
Molecular FormulaC17H19FN2O4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1
InChIInChI=1S/C17H19FN2O4S2/c1-2-25(21,22)20-9-8-13-6-7-16(10-14(13)12-20)19-26(23,24)17-5-3-4-15(18)11-17/h3-7,10-11,19H,2,8-9,12H2,1H3
InChIKeyVGLUOYZNVRJWDJ-UHFFFAOYSA-N
XLogP2.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
N-(1-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 18565194
4-butyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 44425700
N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 44525841
2-fluoro-N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 20962990
4-methyl-N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 20962999
4-(propan-2-yl)-N-[1-(propane-1-sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl]benzene-1-sulfonamide
CID 20963020
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide
CID 20963038
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-4-fluorobenzenesulfonamide
CID 20963040
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-4-methylbenzenesulfonamide
CID 20963049
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-3-fluorobenzenesulfonamide
CID 42448626
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939136

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide (CID 16926561) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide?
The InChIKey is VGLUOYZNVRJWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4S2/c1-2-25(21,22)20-9-8-13-6-7-16(10-14(13)12-20)19-26(23,24)17-5-3-4-15(18)11-17/h3-7,10-11,19H,2,8-9,12H2,1H3.
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 16926561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).