1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C23H22FNO2S — CID 139247533

IUPAC1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C)ccc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FNO2S/c1-16-3-10-21(11-4-16)28(26,27)25-14-13-19-15-17(2)5-12-22(19)23(25)18-6-8-20(24)9-7-18/h3-12,15,23H,13-14H2,1-2H3
InChIKeyDGEMIUANQFXHCG-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.78
Rot. Bonds3

About 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 139247533) has the molecular formula C23H22FNO2S and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID139247533
Molecular FormulaC23H22FNO2S
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Name1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C)ccc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FNO2S/c1-16-3-10-21(11-4-16)28(26,27)25-14-13-19-15-17(2)5-12-22(19)23(25)18-6-8-20(24)9-7-18/h3-12,15,23H,13-14H2,1-2H3
InChIKeyDGEMIUANQFXHCG-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 139247533) is 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3cc(C)ccc3C2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DGEMIUANQFXHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2S/c1-16-3-10-21(11-4-16)28(26,27)25-14-13-19-15-17(2)5-12-22(19)23(25)18-6-8-20(24)9-7-18/h3-12,15,23H,13-14H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
1-(4-fluorophenyl)-6-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)-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139247533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).