2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline

C18H20FNO2S — CID 110712889

IUPAC2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
SMILESCC1(C)Cc2ccccc2CN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H20FNO2S/c1-18(2)11-15-5-3-4-6-16(15)12-20(18)23(21,22)13-14-7-9-17(19)10-8-14/h3-10H,11-13H2,1-2H3
InChIKeyBIGFJIQEMYYFLZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.49
Rot. Bonds3

About 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline

2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline (PubChem CID 110712889) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
PubChem CID110712889
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
SMILESCC1(C)Cc2ccccc2CN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H20FNO2S/c1-18(2)11-15-5-3-4-6-16(15)12-20(18)23(21,22)13-14-7-9-17(19)10-8-14/h3-10H,11-13H2,1-2H3
InChIKeyBIGFJIQEMYYFLZ-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750689
5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244825
1-[(4-fluorophenyl)methylsulfonyl]-4-methyl-2,3-dihydroquinoxaline
CID 110715152
3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine
CID 110740903
1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975214
1-[(4-fluorophenyl)methylsulfonyl]-N,4-dimethylpiperidin-4-amine
CID 115304816
1-(4-fluorophenyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]methanesulfonamide
CID 131915652
3-[(4-fluorophenyl)methylsulfonyl]-1,3-thiazolidine
CID 122332182
4-[(4-fluorophenyl)methylsulfonyl]-1-phenylpiperazin-2-one
CID 110708459
4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 110663231
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 16890247
(4S)-2-[(4-fluorophenyl)methylsulfonyl]-1,2-oxazolidin-4-ol
CID 112737060

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline (CID 110712889) is 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline is CC1(C)Cc2ccccc2CN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline?
The InChIKey is BIGFJIQEMYYFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-18(2)11-15-5-3-4-6-16(15)12-20(18)23(21,22)13-14-7-9-17(19)10-8-14/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline?
2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline has a molecular weight of 333.43 g/mol, XLogP of 3.49, 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]-3,3-dimethyl-1,4-dihydroisoquinoline is sourced from PubChem (CID 110712889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).