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

C20H22N2O3S — CID 118021357

IUPACN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C20H22N2O3S/c1-3-4-12-26(24,25)21-16-9-7-8-15(13-16)19-14-22(2)20(23)18-11-6-5-10-17(18)19/h5-11,13-14,21H,3-4,12H2,1-2H3
InChIKeyHMKYYADNFMZACZ-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.75
Rot. Bonds6

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

N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide (PubChem CID 118021357) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide
PubChem CID118021357
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C20H22N2O3S/c1-3-4-12-26(24,25)21-16-9-7-8-15(13-16)19-14-22(2)20(23)18-11-6-5-10-17(18)19/h5-11,13-14,21H,3-4,12H2,1-2H3
InChIKeyHMKYYADNFMZACZ-UHFFFAOYSA-N
XLogP3.75
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide (CID 118021357) is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide?
The InChIKey is HMKYYADNFMZACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-4-12-26(24,25)21-16-9-7-8-15(13-16)19-14-22(2)20(23)18-11-6-5-10-17(18)19/h5-11,13-14,21H,3-4,12H2,1-2H3.
What are the key properties of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide?
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]butane-1-sulfonamide has a molecular weight of 370.47 g/mol, XLogP of 3.75, 6 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]butane-1-sulfonamide is sourced from PubChem (CID 118021357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).