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

C19H22N2O3S — CID 1000778

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-15-7-9-18(10-8-15)21(25(2,23)24)14-19(22)20-12-11-16-5-3-4-6-17(16)13-20/h3-10H,11-14H2,1-2H3
InChIKeyVPRJUNSTVZHNHV-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.35
Rot. Bonds4

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide (PubChem CID 1000778) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
PubChem CID1000778
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-15-7-9-18(10-8-15)21(25(2,23)24)14-19(22)20-12-11-16-5-3-4-6-17(16)13-20/h3-10H,11-14H2,1-2H3
InChIKeyVPRJUNSTVZHNHV-UHFFFAOYSA-N
XLogP2.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide (CID 1000778) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide is Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide?
The InChIKey is VPRJUNSTVZHNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-15-7-9-18(10-8-15)21(25(2,23)24)14-19(22)20-12-11-16-5-3-4-6-17(16)13-20/h3-10H,11-14H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 1000778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).