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

C18H20N2O3S — CID 701634

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)20(17-9-3-2-4-10-17)14-18(21)19-12-11-15-7-5-6-8-16(15)13-19/h2-10H,11-14H2,1H3
InChIKeyAIKGSYCZMROUEB-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.04
Rot. Bonds4

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide (PubChem CID 701634) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
PubChem CID701634
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)20(17-9-3-2-4-10-17)14-18(21)19-12-11-15-7-5-6-8-16(15)13-19/h2-10H,11-14H2,1H3
InChIKeyAIKGSYCZMROUEB-UHFFFAOYSA-N
XLogP2.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 999998
2-[cyclohexyl(methylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 848403
N-(2,4-difluorophenyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)acetamide
CID 935039
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-(3-fluoro-4-methylphenyl)acetamide
CID 2474036
N-(2-Azepan-1-yl-2-oxo-ethyl)-N-o-tolyl-methanesulfonamide
CID 2898569
2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(2-fluorophenyl)acetamide
CID 2986324
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)acetamide
CID 2990597
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylphenyl)acetamide
CID 6468687

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide (CID 701634) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide?
The InChIKey is AIKGSYCZMROUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24(22,23)20(17-9-3-2-4-10-17)14-18(21)19-12-11-15-7-5-6-8-16(15)13-19/h2-10H,11-14H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylmethanesulfonamide has a molecular weight of 344.44 g/mol, XLogP of 2.04, 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-phenylmethanesulfonamide is sourced from PubChem (CID 701634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).