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

C18H17FN2O3S — CID 118020757

IUPACN-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C18H17FN2O3S/c1-3-20-25(23,24)14-6-4-5-12(9-14)17-11-21(2)18(22)16-10-13(19)7-8-15(16)17/h4-11,20H,3H2,1-2H3
InChIKeyIYRURJBKECQGFN-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.64
Rot. Bonds4

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

N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide (PubChem CID 118020757) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
PubChem CID118020757
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC NameN-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C18H17FN2O3S/c1-3-20-25(23,24)14-6-4-5-12(9-14)17-11-21(2)18(22)16-10-13(19)7-8-15(16)17/h4-11,20H,3H2,1-2H3
InChIKeyIYRURJBKECQGFN-UHFFFAOYSA-N
XLogP2.64
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The IUPAC name of N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide (CID 118020757) is N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The canonical SMILES for N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide is CCNS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1.
What is the InChIKey of N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The InChIKey is IYRURJBKECQGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-3-20-25(23,24)14-6-4-5-12(9-14)17-11-21(2)18(22)16-10-13(19)7-8-15(16)17/h4-11,20H,3H2,1-2H3.
What are the key properties of N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide has a molecular weight of 360.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide is sourced from PubChem (CID 118020757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).