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

C18H21N3O3S — CID 113151612

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1cccnc1
InChIInChI=1S/C18H21N3O3S/c1-25(23,24)21(12-15-5-4-9-19-11-15)14-18(22)20-10-8-16-6-2-3-7-17(16)13-20/h2-7,9,11H,8,10,12-14H2,1H3
InChIKeyNBESEUPODRRORJ-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.43
Rot. Bonds5

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 113151612) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID113151612
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1cccnc1
InChIInChI=1S/C18H21N3O3S/c1-25(23,24)21(12-15-5-4-9-19-11-15)14-18(22)20-10-8-16-6-2-3-7-17(16)13-20/h2-7,9,11H,8,10,12-14H2,1H3
InChIKeyNBESEUPODRRORJ-UHFFFAOYSA-N
XLogP1.43
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113163589
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113151644
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-methoxypropyl)methanesulfonamide
CID 113149458
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
CID 113149130
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113139886
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 113151747
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372098
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 78832925

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 113151612) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1cccnc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is NBESEUPODRRORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-25(23,24)21(12-15-5-4-9-19-11-15)14-18(22)20-10-8-16-6-2-3-7-17(16)13-20/h2-7,9,11H,8,10,12-14H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 359.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 113151612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).