(1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C16H16FNO2S — CID 155390360

IUPAC(1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2S/c1-21(19,20)18-11-10-12-4-2-3-5-15(12)16(18)13-6-8-14(17)9-7-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyASZYUXSWDSXNKJ-INIZCTEOSA-N
MW305.37 g/mol
LogP2.73
Rot. Bonds2

About (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

(1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 155390360) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID155390360
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name(1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2S/c1-21(19,20)18-11-10-12-4-2-3-5-15(12)16(18)13-6-8-14(17)9-7-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyASZYUXSWDSXNKJ-INIZCTEOSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
2-[(4-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 753515
2-[(2-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 863777
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 6923554
N-[(1,3,4,6,7,11bbeta-Hexahydro-2H-benzo[a]quinolizin)-2alpha-yl]-N-methyl-1-propanesulfonamide
CID 12783216
CID 14107006
CID 14107006
(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307672
(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14781017
N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-methylsulfonylamino]ethyl]-N-methylmethanesulfonamide
CID 44296444
1,2,3,4-Tetrahydro-2-methyl-1-phenylisoquinoline
CID 251645
2-(Benzylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 669275

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 155390360) is (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ASZYUXSWDSXNKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-21(19,20)18-11-10-12-4-2-3-5-15(12)16(18)13-6-8-14(17)9-7-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
(1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 305.37 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155390360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).