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

C18H18N2O3S — CID 118021879

IUPACN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C18H18N2O3S/c1-3-24(22,23)19-14-8-6-7-13(11-14)17-12-20(2)18(21)16-10-5-4-9-15(16)17/h4-12,19H,3H2,1-2H3
InChIKeyQIEVBHRUPLMWFP-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.97
Rot. Bonds4

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

N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (PubChem CID 118021879) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
PubChem CID118021879
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C18H18N2O3S/c1-3-24(22,23)19-14-8-6-7-13(11-14)17-12-20(2)18(21)16-10-5-4-9-15(16)17/h4-12,19H,3H2,1-2H3
InChIKeyQIEVBHRUPLMWFP-UHFFFAOYSA-N
XLogP2.97
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-benzylsulfonylpiperazine-1-carbonyl)phenyl]acetamide
CID 8900561
LY-395153
CID 656707
N-cyclopropyl-3-[4-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]phenyl]-4-methylbenzamide
CID 25194890
US10023592, Example 29
CID 118021357
US10023592, Example 74
CID 118021398
US10023592, Example 28
CID 118021399
N-ethyl-3-(2-methyl-1-oxo-isoquinolin-4-yl) benzenesulfonamide
CID 118021764
US10023592, Example 33
CID 118021773
US10023592, Example 77
CID 118021851
US10023592, Example 8
CID 118021977
US10023592, Example 78
CID 118021984
US10023592, Example 9
CID 118022070

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (CID 118021879) is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is QIEVBHRUPLMWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-24(22,23)19-14-8-6-7-13(11-14)17-12-20(2)18(21)16-10-5-4-9-15(16)17/h4-12,19H,3H2,1-2H3.
What are the key properties of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 118021879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).