N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide

C20H24N2O3S — CID 1000508

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(C)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O3S/c1-15-8-9-16(2)19(12-15)22(26(3,24)25)14-20(23)21-11-10-17-6-4-5-7-18(17)13-21/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyHKVXWMMCYFOKMB-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.65
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide (PubChem CID 1000508) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
PubChem CID1000508
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(C)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O3S/c1-15-8-9-16(2)19(12-15)22(26(3,24)25)14-20(23)21-11-10-17-6-4-5-7-18(17)13-21/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyHKVXWMMCYFOKMB-UHFFFAOYSA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 999998
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
CID 815970
N-(2,5-Dimethyl-phenyl)-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-methanesulfonamide
CID 846479
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
CID 1000778
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylphenyl)acetamide
CID 6468687
1-[3,4-dihydroquinolin-1(2H)-yl(oxo)acetyl]-1,2,3,4-tetrahydroquinoline
CID 583500
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
CID 2998045
4-Acetyl-1-[(2,4-dimethylphenyl)methyl]-3,3-dimethylquinoxalin-2-one
CID 763775
N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 777820
N-(3,5-dimethylphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 800675

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide (CID 1000508) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide is Cc1ccc(C)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide?
The InChIKey is HKVXWMMCYFOKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-8-9-16(2)19(12-15)22(26(3,24)25)14-20(23)21-11-10-17-6-4-5-7-18(17)13-21/h4-9,12H,10-11,13-14H2,1-3H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 2.65, 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-(2,5-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 1000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).