N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide

C20H24N2O3S — CID 16930897

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(C)ccc3C)cc2C1
InChIInChI=1S/C20H24N2O3S/c1-4-26(24,25)22-10-9-16-7-8-18(12-17(16)13-22)21-20(23)19-11-14(2)5-6-15(19)3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,21,23)
InChIKeyXGIRDADHXYZCAW-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.26
Rot. Bonds4

About N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide (PubChem CID 16930897) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
PubChem CID16930897
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(C)ccc3C)cc2C1
InChIInChI=1S/C20H24N2O3S/c1-4-26(24,25)22-10-9-16-7-8-18(12-17(16)13-22)21-20(23)19-11-14(2)5-6-15(19)3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,21,23)
InChIKeyXGIRDADHXYZCAW-UHFFFAOYSA-N
XLogP3.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide 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

ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16930858
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930984
2,5-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901319
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930082
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
2,5-dimethyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 56921836

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide (CID 16930897) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide is CCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(C)ccc3C)cc2C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide?
The InChIKey is XGIRDADHXYZCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-26(24,25)22-10-9-16-7-8-18(12-17(16)13-22)21-20(23)19-11-14(2)5-6-15(19)3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,21,23).
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide has a molecular weight of 372.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide is sourced from PubChem (CID 16930897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).