2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline

C17H18FNO2S — CID 110750689

IUPAC2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
SMILESCC1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2S/c1-13-10-15-4-2-3-5-16(15)11-19(13)22(20,21)12-14-6-8-17(18)9-7-14/h2-9,13H,10-12H2,1H3
InChIKeyRAKGYCBMPUZKRF-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.10
Rot. Bonds3

About 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline

2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110750689) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID110750689
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
SMILESCC1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2S/c1-13-10-15-4-2-3-5-16(15)11-19(13)22(20,21)12-14-6-8-17(18)9-7-14/h2-9,13H,10-12H2,1H3
InChIKeyRAKGYCBMPUZKRF-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750686
2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
CID 110712889
2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine
CID 90833014
2-benzyl-4-[(4-fluorophenyl)methylsulfonyl]-5-methylmorpholine
CID 110644096
1-(4-fluorophenyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]methanesulfonamide
CID 131915652
(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342101
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
1-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydroindole
CID 22199928
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
(2R)-1-[(4-fluorophenyl)methylsulfonyl]-2-(4-methoxyphenyl)pyrrolidine
CID 32676827
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline (CID 110750689) is 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline is CC1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RAKGYCBMPUZKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S/c1-13-10-15-4-2-3-5-16(15)11-19(13)22(20,21)12-14-6-8-17(18)9-7-14/h2-9,13H,10-12H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline?
2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 319.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110750689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).