1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone

C25H24FNO4S — CID 58147247

IUPAC1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
SMILESCC1(C)CN(S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)Cc2ccc(C(=O)CO)cc21
InChIInChI=1S/C25H24FNO4S/c1-25(2)16-27(14-20-7-6-19(13-23(20)25)24(29)15-28)32(30,31)22-5-3-4-18(12-22)17-8-10-21(26)11-9-17/h3-13,28H,14-16H2,1-2H3
InChIKeyHAUWLYAUPRRCAT-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.15
Rot. Bonds5

About 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone

1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone (PubChem CID 58147247) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
PubChem CID58147247
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Name1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
SMILESCC1(C)CN(S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)Cc2ccc(C(=O)CO)cc21
InChIInChI=1S/C25H24FNO4S/c1-25(2)16-27(14-20-7-6-19(13-23(20)25)24(29)15-28)32(30,31)22-5-3-4-18(12-22)17-8-10-21(26)11-9-17/h3-13,28H,14-16H2,1-2H3
InChIKeyHAUWLYAUPRRCAT-UHFFFAOYSA-N
XLogP4.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone (CID 58147247) is 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone is CC1(C)CN(S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)Cc2ccc(C(=O)CO)cc21.
What is the InChIKey of 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone?
The InChIKey is HAUWLYAUPRRCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-25(2)16-27(14-20-7-6-19(13-23(20)25)24(29)15-28)32(30,31)22-5-3-4-18(12-22)17-8-10-21(26)11-9-17/h3-13,28H,14-16H2,1-2H3.
What are the key properties of 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone?
1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone has a molecular weight of 453.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone is sourced from PubChem (CID 58147247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).