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

C19H22N2O3S — CID 1163329

IUPACN-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H22N2O3S/c1-15(21(25(2,23)24)18-10-4-3-5-11-18)19(22)20-13-12-16-8-6-7-9-17(16)14-20/h3-11,15H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyQWMRUOHUEWKFCI-OAHLLOKOSA-N
MW358.46 g/mol
LogP2.43
Rot. Bonds4

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

N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide (PubChem CID 1163329) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
PubChem CID1163329
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H22N2O3S/c1-15(21(25(2,23)24)18-10-4-3-5-11-18)19(22)20-13-12-16-8-6-7-9-17(16)14-20/h3-11,15H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyQWMRUOHUEWKFCI-OAHLLOKOSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 95196405
N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 6576966
N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 8991549
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 133210680
N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1077619
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(4-phenoxyphenyl)methanesulfonamide
CID 2929151
N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 132672286
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 757446
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 132654483
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 3453763
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
CID 2240774

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide (CID 1163329) is N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide is C[C@H](C(=O)N1CCc2ccccc2C1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide?
The InChIKey is QWMRUOHUEWKFCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-15(21(25(2,23)24)18-10-4-3-5-11-18)19(22)20-13-12-16-8-6-7-9-17(16)14-20/h3-11,15H,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide?
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 1163329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).