N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide

C19H16Cl2N2O4S — CID 139761552

IUPACN-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl
InChIInChI=1S/C19H16Cl2N2O4S/c1-28(25,26)11-18(24)23-16-6-5-15(20)14(19(16)21)10-27-17-4-2-3-12-9-22-8-7-13(12)17/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyOEGYHBDGIALCAR-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.10
Rot. Bonds6

About N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide

N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide (PubChem CID 139761552) has the molecular formula C19H16Cl2N2O4S and a molecular weight of 439.32 g/mol. Its IUPAC name is N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide
PubChem CID139761552
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.32 g/mol
Exact Mass438.02
IUPAC NameN-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl
InChIInChI=1S/C19H16Cl2N2O4S/c1-28(25,26)11-18(24)23-16-6-5-15(20)14(19(16)21)10-27-17-4-2-3-12-9-22-8-7-13(12)17/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyOEGYHBDGIALCAR-UHFFFAOYSA-N
XLogP4.10
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide 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-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide
CID 86198865
N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide
CID 139761528
2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide
CID 91494143
N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]propanamide
CID 56977731
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one
CID 139761547
methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
N-[(2-chloro-6-methoxyphenyl)methyl]isoquinolin-5-amine
CID 115742878
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19603314
2-isoquinolin-5-yloxy-N-(2-oxoethyl)acetamide
CID 143072918
3-(isoquinolin-5-yloxymethyl)benzoic acid
CID 12902801
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide (CID 139761552) is N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl.
What is the InChIKey of N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide?
The InChIKey is OEGYHBDGIALCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-28(25,26)11-18(24)23-16-6-5-15(20)14(19(16)21)10-27-17-4-2-3-12-9-22-8-7-13(12)17/h2-9H,10-11H2,1H3,(H,23,24).
What are the key properties of N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide?
N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide has a molecular weight of 439.32 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139761552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).