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

C22H21ClN4O3S — CID 118021441

IUPACN-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Cl)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C22H21ClN4O3S/c1-4-31(29,30)25-16-6-8-21(23)19(10-16)20-13-26(2)22(28)17-7-5-14(9-18(17)20)15-11-24-27(3)12-15/h5-13,25H,4H2,1-3H3
InChIKeyXYWRVHQXGOOIGM-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.02
Rot. Bonds5

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

N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide (PubChem CID 118021441) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
PubChem CID118021441
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC NameN-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Cl)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C22H21ClN4O3S/c1-4-31(29,30)25-16-6-8-21(23)19(10-16)20-13-26(2)22(28)17-7-5-14(9-18(17)20)15-11-24-27(3)12-15/h5-13,25H,4H2,1-3H3
InChIKeyXYWRVHQXGOOIGM-UHFFFAOYSA-N
XLogP4.02
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
CID 118021720
4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155549078
US10023592, Example 41
CID 118021649
US10023592, Example 43
CID 118022871
US10941160, Example 41
CID 118027823
US10941160, Example 43
CID 118027824
US10941160, Example 42
CID 118027825
US12581252, Example I-1398
CID 176619270
US12581252, Example I-1535
CID 176619489
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 67238666
N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
CID 118028251
N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512272

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide (CID 118021441) is N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Cl)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1.
What is the InChIKey of N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The InChIKey is XYWRVHQXGOOIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-4-31(29,30)25-16-6-8-21(23)19(10-16)20-13-26(2)22(28)17-7-5-14(9-18(17)20)15-11-24-27(3)12-15/h5-13,25H,4H2,1-3H3.
What are the key properties of N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 456.96 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 118021441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).