N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide

C19H22N2O3S — CID 1082605

IUPACN-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1
InChIInChI=1S/C19H22N2O3S/c1-25(23,24)21(13-16-7-3-2-4-8-16)15-19(22)20-12-11-17-9-5-6-10-18(17)14-20/h2-10H,11-15H2,1H3
InChIKeyYFRPHSYPEPNXKT-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.03
Rot. Bonds5

About N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide

N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 1082605) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
PubChem CID1082605
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1
InChIInChI=1S/C19H22N2O3S/c1-25(23,24)21(13-16-7-3-2-4-8-16)15-19(22)20-12-11-17-9-5-6-10-18(17)14-20/h2-10H,11-15H2,1H3
InChIKeyYFRPHSYPEPNXKT-UHFFFAOYSA-N
XLogP2.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide 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-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide (CID 1082605) is N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is YFRPHSYPEPNXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-25(23,24)21(13-16-7-3-2-4-8-16)15-19(22)20-12-11-17-9-5-6-10-18(17)14-20/h2-10H,11-15H2,1H3.
What are the key properties of N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 1082605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).