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

C20H28N2O3S — CID 113149130

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC1=CCCCC1)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N2O3S/c1-26(24,25)22(14-11-17-7-3-2-4-8-17)16-20(23)21-13-12-18-9-5-6-10-19(18)15-21/h5-7,9-10H,2-4,8,11-16H2,1H3
InChIKeyHQMPPRCYQZTKNL-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.72
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 113149130) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
PubChem CID113149130
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC1=CCCCC1)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N2O3S/c1-26(24,25)22(14-11-17-7-3-2-4-8-17)16-20(23)21-13-12-18-9-5-6-10-19(18)15-21/h5-7,9-10H,2-4,8,11-16H2,1H3
InChIKeyHQMPPRCYQZTKNL-UHFFFAOYSA-N
XLogP2.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-methoxypropyl)methanesulfonamide
CID 113149458
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 113139328
N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113137529
2-(cyclopenten-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57050703
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113151612
2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(2-fluorophenyl)acetamide
CID 113149178
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 113149104
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372098

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide (CID 113149130) is N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide is CS(=O)(=O)N(CCC1=CCCCC1)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is HQMPPRCYQZTKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-26(24,25)22(14-11-17-7-3-2-4-8-17)16-20(23)21-13-12-18-9-5-6-10-19(18)15-21/h5-7,9-10H,2-4,8,11-16H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 376.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 113149130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).