N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide

C19H22N2O3S — CID 133210680

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
SMILESCN(C(C(=O)N1CCc2ccccc2C1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H22N2O3S/c1-20(25(2,23)24)18(16-9-4-3-5-10-16)19(22)21-13-12-15-8-6-7-11-17(15)14-21/h3-11,18H,12-14H2,1-2H3
InChIKeyQJAGCMRDFMTUPT-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.20
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide (PubChem CID 133210680) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
PubChem CID133210680
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
SMILESCN(C(C(=O)N1CCc2ccccc2C1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H22N2O3S/c1-20(25(2,23)24)18(16-9-4-3-5-10-16)19(22)21-13-12-15-8-6-7-11-17(15)14-21/h3-11,18H,12-14H2,1-2H3
InChIKeyQJAGCMRDFMTUPT-UHFFFAOYSA-N
XLogP2.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]methanesulfonamide
CID 125054281
N-methyl-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 133161882
N-methyl-N-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 133184784
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
N-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide
CID 133187649
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
N-methyl-N-[(1S)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide
CID 125057224
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 95196405
N-methyl-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133224889

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide (CID 133210680) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide is CN(C(C(=O)N1CCc2ccccc2C1)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide?
The InChIKey is QJAGCMRDFMTUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-20(25(2,23)24)18(16-9-4-3-5-10-16)19(22)21-13-12-15-8-6-7-11-17(15)14-21/h3-11,18H,12-14H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.20, 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-oxo-1-phenylethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 133210680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).