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

C16H24N2O3S — CID 71977663

IUPACN-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
SMILESCCC1c2ccccc2CCN1C(=O)CN(C)S(=O)(=O)CC
InChIInChI=1S/C16H24N2O3S/c1-4-15-14-9-7-6-8-13(14)10-11-18(15)16(19)12-17(3)22(20,21)5-2/h6-9,15H,4-5,10-12H2,1-3H3
InChIKeyIAAUUAZUAWHMRQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.80
Rot. Bonds5

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

N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide (PubChem CID 71977663) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
PubChem CID71977663
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
SMILESCCC1c2ccccc2CCN1C(=O)CN(C)S(=O)(=O)CC
InChIInChI=1S/C16H24N2O3S/c1-4-15-14-9-7-6-8-13(14)10-11-18(15)16(19)12-17(3)22(20,21)5-2/h6-9,15H,4-5,10-12H2,1-3H3
InChIKeyIAAUUAZUAWHMRQ-UHFFFAOYSA-N
XLogP1.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 167866492
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96537682
3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
CID 97018005
3-[2-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
CID 97018007
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144
2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 84585617
1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone
CID 70960062
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
CID 42710564

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide?
The IUPAC name of N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide (CID 71977663) is N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide is CCC1c2ccccc2CCN1C(=O)CN(C)S(=O)(=O)CC.
What is the InChIKey of N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide?
The InChIKey is IAAUUAZUAWHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-4-15-14-9-7-6-8-13(14)10-11-18(15)16(19)12-17(3)22(20,21)5-2/h6-9,15H,4-5,10-12H2,1-3H3.
What are the key properties of N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide?
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide has a molecular weight of 324.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide is sourced from PubChem (CID 71977663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).