N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C18H18F2N2OS — CID 8519875

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1ccccc1SC(F)F
InChIInChI=1S/C18H18F2N2OS/c19-18(20)24-16-8-4-3-7-15(16)21-17(23)12-22-10-9-13-5-1-2-6-14(13)11-22/h1-8,18H,9-12H2,(H,21,23)
InChIKeyJWVNUBIDGQWRHH-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.00
Rot. Bonds5

About N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 8519875) has the molecular formula C18H18F2N2OS and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID8519875
Molecular FormulaC18H18F2N2OS
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1ccccc1SC(F)F
InChIInChI=1S/C18H18F2N2OS/c19-18(20)24-16-8-4-3-7-15(16)21-17(23)12-22-10-9-13-5-1-2-6-14(13)11-22/h1-8,18H,9-12H2,(H,21,23)
InChIKeyJWVNUBIDGQWRHH-UHFFFAOYSA-N
XLogP4.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2989364
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(9H-fluoren-1-yl)acetamide
CID 69446995
N-(5-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 51170465
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 8897358
N-[2-(difluoromethylsulfanyl)phenyl]-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110878848
N-[2-(difluoromethylsulfanyl)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8549272
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 2535366
N-[2-(difluoromethylsulfanyl)phenyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130652
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[2-(difluoromethylsulfanyl)phenyl]acetamide;hydrochloride
CID 120775661
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
N-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2345538
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)acetamide
CID 6458103

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 8519875) is N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is O=C(CN1CCc2ccccc2C1)Nc1ccccc1SC(F)F.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is JWVNUBIDGQWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2OS/c19-18(20)24-16-8-4-3-7-15(16)21-17(23)12-22-10-9-13-5-1-2-6-14(13)11-22/h1-8,18H,9-12H2,(H,21,23).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 348.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 8519875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).