4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C22H28N2O4S — CID 16943864

IUPAC4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)cc2C1
InChIInChI=1S/C22H28N2O4S/c1-4-22(25)24-12-11-17-5-6-19(13-18(17)14-24)23-29(26,27)21-9-7-20(8-10-21)28-15-16(2)3/h5-10,13,16,23H,4,11-12,14-15H2,1-3H3
InChIKeyMBYARTHUHAROIO-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.82
Rot. Bonds7

About 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16943864) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16943864
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)cc2C1
InChIInChI=1S/C22H28N2O4S/c1-4-22(25)24-12-11-17-5-6-19(13-18(17)14-24)23-29(26,27)21-9-7-20(8-10-21)28-15-16(2)3/h5-10,13,16,23H,4,11-12,14-15H2,1-3H3
InChIKeyMBYARTHUHAROIO-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide 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-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2-methylpropoxy)benzenesulfonamide
CID 16944049
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943813
2,4-dimethoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943836
N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
CID 16943946
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
CID 71806143
N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(2-methylpropoxy)benzenesulfonamide
CID 43955801
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 16943052

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16943864) is 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is CCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)cc2C1.
What is the InChIKey of 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is MBYARTHUHAROIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-22(25)24-12-11-17-5-6-19(13-18(17)14-24)23-29(26,27)21-9-7-20(8-10-21)28-15-16(2)3/h5-10,13,16,23H,4,11-12,14-15H2,1-3H3.
What are the key properties of 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16943864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).