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

C20H24N2O3S — CID 1160768

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide
SMILESCc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1C
InChIInChI=1S/C20H24N2O3S/c1-15-7-6-10-19(16(15)2)22(26(3,24)25)14-20(23)21-12-11-17-8-4-5-9-18(17)13-21/h4-10H,11-14H2,1-3H3
InChIKeyUPZHDLQZNBJZCR-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.65
Rot. Bonds4

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide (PubChem CID 1160768) 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-(2,3-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide
PubChem CID1160768
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide
SMILESCc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1C
InChIInChI=1S/C20H24N2O3S/c1-15-7-6-10-19(16(15)2)22(26(3,24)25)14-20(23)21-12-11-17-8-4-5-9-18(17)13-21/h4-10H,11-14H2,1-3H3
InChIKeyUPZHDLQZNBJZCR-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
2-[cyclohexyl(methylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 848403
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-Oxo-2-pyrrolidin-1-yl-ethyl)-N-m-tolyl-methanesulfonamide
CID 1076842
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
N-(2-Azepan-1-yl-2-oxo-ethyl)-N-o-tolyl-methanesulfonamide
CID 2898569
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
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1147635

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide (CID 1160768) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide is Cc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1C.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide?
The InChIKey is UPZHDLQZNBJZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-7-6-10-19(16(15)2)22(26(3,24)25)14-20(23)21-12-11-17-8-4-5-9-18(17)13-21/h4-10H,11-14H2,1-3H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,3-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-(2,3-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 1160768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).