3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide

C16H13FN2O3S — CID 118021614

IUPAC3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
SMILESCn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C16H13FN2O3S/c1-19-9-15(10-3-2-4-12(7-10)23(18,21)22)13-6-5-11(17)8-14(13)16(19)20/h2-9H,1H3,(H2,18,21,22)
InChIKeyORNXDRAOJJOLCH-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.99
Rot. Bonds2

About 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide

3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide (PubChem CID 118021614) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
PubChem CID118021614
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
SMILESCn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C16H13FN2O3S/c1-19-9-15(10-3-2-4-12(7-10)23(18,21)22)13-6-5-11(17)8-14(13)16(19)20/h2-9H,1H3,(H2,18,21,22)
InChIKeyORNXDRAOJJOLCH-UHFFFAOYSA-N
XLogP1.99
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The IUPAC name of 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide (CID 118021614) is 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide is Cn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccc(F)cc2c1=O.
What is the InChIKey of 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The InChIKey is ORNXDRAOJJOLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-19-9-15(10-3-2-4-12(7-10)23(18,21)22)13-6-5-11(17)8-14(13)16(19)20/h2-9H,1H3,(H2,18,21,22).
What are the key properties of 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide has a molecular weight of 332.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide is sourced from PubChem (CID 118021614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).