1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone

C23H19F2NO4S — CID 58147200

IUPAC1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1F)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)C2
InChIInChI=1S/C23H19F2NO4S/c24-18-7-4-15(5-8-18)16-2-1-3-19(12-16)31(29,30)26-11-10-20-17(13-26)6-9-21(23(20)25)22(28)14-27/h1-9,12,27H,10-11,13-14H2
InChIKeyRVYCNBNQXMYMOU-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.55
Rot. Bonds5

About 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone

1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone (PubChem CID 58147200) has the molecular formula C23H19F2NO4S and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
PubChem CID58147200
Molecular FormulaC23H19F2NO4S
Molecular Weight443.47 g/mol
Exact Mass443.10
IUPAC Name1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1F)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)C2
InChIInChI=1S/C23H19F2NO4S/c24-18-7-4-15(5-8-18)16-2-1-3-19(12-16)31(29,30)26-11-10-20-17(13-26)6-9-21(23(20)25)22(28)14-27/h1-9,12,27H,10-11,13-14H2
InChIKeyRVYCNBNQXMYMOU-UHFFFAOYSA-N
XLogP3.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone with MolForge

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Related Compounds

3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 134145805
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
CID 24863688
2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile
CID 58147153
1-[2-[3-(4-Fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
CID 58147247
1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
CID 58147270
2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
CID 58147296
1-[3-[3-(4-Fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone
CID 58147315
1-[4,4-Dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
CID 58147393
2-(4-fluorophenyl)sulfonyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 121331870
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2352937
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2352938
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553383

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone?
The IUPAC name of 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone (CID 58147200) is 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone is O=C(CO)c1ccc2c(c1F)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)C2.
What is the InChIKey of 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone?
The InChIKey is RVYCNBNQXMYMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO4S/c24-18-7-4-15(5-8-18)16-2-1-3-19(12-16)31(29,30)26-11-10-20-17(13-26)6-9-21(23(20)25)22(28)14-27/h1-9,12,27H,10-11,13-14H2.
What are the key properties of 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone?
1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone has a molecular weight of 443.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone is sourced from PubChem (CID 58147200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).