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

C18H19FN2O3S — CID 1006875

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc(F)c1
InChIInChI=1S/C18H19FN2O3S/c1-25(23,24)21(17-8-4-7-16(19)11-17)13-18(22)20-10-9-14-5-2-3-6-15(14)12-20/h2-8,11H,9-10,12-13H2,1H3
InChIKeyGYILYNYWFXOYJA-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.18
Rot. Bonds4

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide (PubChem CID 1006875) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
PubChem CID1006875
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc(F)c1
InChIInChI=1S/C18H19FN2O3S/c1-25(23,24)21(17-8-4-7-16(19)11-17)13-18(22)20-10-9-14-5-2-3-6-15(14)12-20/h2-8,11H,9-10,12-13H2,1H3
InChIKeyGYILYNYWFXOYJA-UHFFFAOYSA-N
XLogP2.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 999998
2-(4-fluoro-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 846944
N-(2,4-difluorophenyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)acetamide
CID 935039
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
CID 1000778
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
2-[benzyl(methylsulfonyl)amino]-N-(2,6-difluorophenyl)acetamide
CID 1315348
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2474036
2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(2-fluorophenyl)acetamide
CID 2986324
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)acetamide
CID 2990597

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide (CID 1006875) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc(F)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide?
The InChIKey is GYILYNYWFXOYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-25(23,24)21(17-8-4-7-16(19)11-17)13-18(22)20-10-9-14-5-2-3-6-15(14)12-20/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide has a molecular weight of 362.43 g/mol, XLogP of 2.18, 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-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 1006875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).