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

C19H20N2O3S — CID 118021399

IUPACN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C19H20N2O3S/c1-3-11-25(23,24)20-15-8-6-7-14(12-15)18-13-21(2)19(22)17-10-5-4-9-16(17)18/h4-10,12-13,20H,3,11H2,1-2H3
InChIKeyGAZHULPXZIYCQP-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.36
Rot. Bonds5

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

N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide (PubChem CID 118021399) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide
PubChem CID118021399
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C19H20N2O3S/c1-3-11-25(23,24)20-15-8-6-7-14(12-15)18-13-21(2)19(22)17-10-5-4-9-16(17)18/h4-10,12-13,20H,3,11H2,1-2H3
InChIKeyGAZHULPXZIYCQP-UHFFFAOYSA-N
XLogP3.36
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide (CID 118021399) is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide?
The InChIKey is GAZHULPXZIYCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-11-25(23,24)20-15-8-6-7-14(12-15)18-13-21(2)19(22)17-10-5-4-9-16(17)18/h4-10,12-13,20H,3,11H2,1-2H3.
What are the key properties of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide?
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]propane-1-sulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.36, 5 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]propane-1-sulfonamide is sourced from PubChem (CID 118021399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).