1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C23H22FNO2S — CID 139247534

IUPAC1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(C)cc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FNO2S/c1-16-4-11-21(12-5-16)28(26,27)25-14-13-18-6-3-17(2)15-22(18)23(25)19-7-9-20(24)10-8-19/h3-12,15,23H,13-14H2,1-2H3
InChIKeyLVFUXRPPPCAXEV-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.78
Rot. Bonds3

About 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 139247534) has the molecular formula C23H22FNO2S and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID139247534
Molecular FormulaC23H22FNO2S
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Name1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(C)cc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FNO2S/c1-16-4-11-21(12-5-16)28(26,27)25-14-13-18-6-3-17(2)15-22(18)23(25)19-7-9-20(24)10-8-19/h3-12,15,23H,13-14H2,1-2H3
InChIKeyLVFUXRPPPCAXEV-UHFFFAOYSA-N
XLogP4.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.78
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
2-[(4-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 753515
2-[(2-Fluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 863777
2-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 3839722
N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
CID 44523667
(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307731
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,2-dimethylbenzenesulfonamide
CID 12783203
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide
CID 12783223
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide
CID 12783228
N-[1-[(6-fluoronaphthalen-2-yl)methyl]piperidin-4-yl]benzenesulfonamide
CID 44452280
N-benzyl-4-methyl-N-[(4-propylphenyl)methyl]benzenesulfonamide
CID 71623178
N-benzyl-4-methyl-N-[(4-prop-2-enylphenyl)methyl]benzenesulfonamide
CID 71623179

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 139247534) is 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3ccc(C)cc3C2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LVFUXRPPPCAXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2S/c1-16-4-11-21(12-5-16)28(26,27)25-14-13-18-6-3-17(2)15-22(18)23(25)19-7-9-20(24)10-8-19/h3-12,15,23H,13-14H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 395.50 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139247534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).