4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide

C15H13FN2O3S — CID 90524858

IUPAC4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
SMILESO=C1NCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C15H13FN2O3S/c16-11-2-5-13(6-3-11)22(20,21)18-12-4-1-10-7-8-17-15(19)14(10)9-12/h1-6,9,18H,7-8H2,(H,17,19)
InChIKeySTRGBJZNHFSYMV-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.91
Rot. Bonds3

About 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide

4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 90524858) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID90524858
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
SMILESO=C1NCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C15H13FN2O3S/c16-11-2-5-13(6-3-11)22(20,21)18-12-4-1-10-7-8-17-15(19)14(10)9-12/h1-6,9,18H,7-8H2,(H,17,19)
InChIKeySTRGBJZNHFSYMV-UHFFFAOYSA-N
XLogP1.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 90524932
2-methyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 177299347
4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 90524927
2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 90524864
N-(9H-fluoren-3-yl)-4-fluorobenzenesulfonamide
CID 25331334
N-(9H-fluoren-2-yl)-4-fluorobenzenesulfonamide
CID 3457816
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 56793124
1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 126783536
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
4-fluoro-N-(2-oxo-1,3-dihydroindol-5-yl)benzenesulfonamide
CID 18570748
N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 90259153
N-(2,3-dihydro-1H-indol-5-yl)benzenesulfonamide
CID 43604199

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide (CID 90524858) is 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide is O=C1NCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is STRGBJZNHFSYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c16-11-2-5-13(6-3-11)22(20,21)18-12-4-1-10-7-8-17-15(19)14(10)9-12/h1-6,9,18H,7-8H2,(H,17,19).
What are the key properties of 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 320.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 90524858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).