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

C20H23FN2O3S — CID 113139328

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCc2ccccc2C1)Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3S/c1-27(25,26)23(14-16-6-8-19(21)9-7-16)13-11-20(24)22-12-10-17-4-2-3-5-18(17)15-22/h2-9H,10-15H2,1H3
InChIKeyWLNBDRLETAOADX-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.56
Rot. Bonds6

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide (PubChem CID 113139328) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
PubChem CID113139328
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCc2ccccc2C1)Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3S/c1-27(25,26)23(14-16-6-8-19(21)9-7-16)13-11-20(24)22-12-10-17-4-2-3-5-18(17)15-22/h2-9H,10-15H2,1H3
InChIKeyWLNBDRLETAOADX-UHFFFAOYSA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 113139349
N-[(4-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113139306
N-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-N-[2-(4-fluorophenyl)ethyl]methanesulfonamide
CID 113140362
N-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 113139023
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
CID 113149130
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113151612
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-methoxypropyl)methanesulfonamide
CID 113149458

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide (CID 113139328) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide is CS(=O)(=O)N(CCC(=O)N1CCc2ccccc2C1)Cc1ccc(F)cc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
The InChIKey is WLNBDRLETAOADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-27(25,26)23(14-16-6-8-19(21)9-7-16)13-11-20(24)22-12-10-17-4-2-3-5-18(17)15-22/h2-9H,10-15H2,1H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide has a molecular weight of 390.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 113139328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).