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

C17H17FN2O3S — CID 16943733

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1
InChIInChI=1S/C17H17FN2O3S/c1-12(21)20-8-7-13-5-6-16(9-14(13)11-20)19-24(22,23)17-4-2-3-15(18)10-17/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyJSQMBGQXPBAVIK-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.53
Rot. Bonds3

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

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide (PubChem CID 16943733) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide
PubChem CID16943733
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1
InChIInChI=1S/C17H17FN2O3S/c1-12(21)20-8-7-13-5-6-16(9-14(13)11-20)19-24(22,23)17-4-2-3-15(18)10-17/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyJSQMBGQXPBAVIK-UHFFFAOYSA-N
XLogP2.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide (CID 16943733) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide is CC(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide?
The InChIKey is JSQMBGQXPBAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-12(21)20-8-7-13-5-6-16(9-14(13)11-20)19-24(22,23)17-4-2-3-15(18)10-17/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide has a molecular weight of 348.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 16943733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).