N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

C18H16ClFN2O3S — CID 118021742

IUPACN-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Cl)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C18H16ClFN2O3S/c1-3-26(24,25)21-12-5-7-17(19)15(9-12)16-10-22(2)18(23)13-6-4-11(20)8-14(13)16/h4-10,21H,3H2,1-2H3
InChIKeyXPSHISSYDMXRNH-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.76
Rot. Bonds4

About N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (PubChem CID 118021742) has the molecular formula C18H16ClFN2O3S and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
PubChem CID118021742
Molecular FormulaC18H16ClFN2O3S
Molecular Weight394.86 g/mol
Exact Mass394.06
IUPAC NameN-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Cl)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C18H16ClFN2O3S/c1-3-26(24,25)21-12-5-7-17(19)15(9-12)16-10-22(2)18(23)13-6-4-11(20)8-14(13)16/h4-10,21H,3H2,1-2H3
InChIKeyXPSHISSYDMXRNH-UHFFFAOYSA-N
XLogP3.76
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118021879
US10023592, Example 29
CID 118021357
US10023592, Example 28
CID 118021399
US10023592, Example 9
CID 118022070
2-chloro-N-(2-(propylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 16931031
US10023592, Example 47
CID 118021529
US10023592, Example 58
CID 118021729
US10023592, Example 62
CID 118022020
US10023592, Example 37
CID 118022179
US10023592, Example 34
CID 118022436
US10941160, Example 47
CID 123430651
US10941160, Example 37
CID 123537149

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (CID 118021742) is N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Cl)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1.
What is the InChIKey of N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is XPSHISSYDMXRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3S/c1-3-26(24,25)21-12-5-7-17(19)15(9-12)16-10-22(2)18(23)13-6-4-11(20)8-14(13)16/h4-10,21H,3H2,1-2H3.
What are the key properties of N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 394.86 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 118021742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).