1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone

C23H19ClFNO4S — CID 58147270

IUPAC1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(Cl)c2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)C2
InChIInChI=1S/C23H19ClFNO4S/c24-22-12-18(23(28)14-27)10-17-8-9-26(13-21(17)22)31(29,30)20-3-1-2-16(11-20)15-4-6-19(25)7-5-15/h1-7,10-12,27H,8-9,13-14H2
InChIKeySKZSNWACUIRDEL-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.07
Rot. Bonds5

About 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone

1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone (PubChem CID 58147270) has the molecular formula C23H19ClFNO4S and a molecular weight of 459.93 g/mol. Its IUPAC name is 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
PubChem CID58147270
Molecular FormulaC23H19ClFNO4S
Molecular Weight459.93 g/mol
Exact Mass459.07
IUPAC Name1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(Cl)c2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)C2
InChIInChI=1S/C23H19ClFNO4S/c24-22-12-18(23(28)14-27)10-17-8-9-26(13-21(17)22)31(29,30)20-3-1-2-16(11-20)15-4-6-19(25)7-5-15/h1-7,10-12,27H,8-9,13-14H2
InChIKeySKZSNWACUIRDEL-UHFFFAOYSA-N
XLogP4.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone
CID 58147315
3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 87220054
3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71462465
8-chloro-N-hydroxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide;1-[3-[2-(4-chlorophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone;6-fluoro-3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide;2-hydroxy-1-[3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanone;2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
CID 160819667
[3-(4-fluorophenyl)phenyl]sulfonylazanide
CID 143427980
2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017681
1-[3-(4-ethyl-3-fluorophenyl)phenyl]sulfonyl-4-methylpiperazine
CID 130252631
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23903578
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27185871
N-[6-chloro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585752

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone?
The IUPAC name of 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone (CID 58147270) is 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone is O=C(CO)c1cc(Cl)c2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)C2.
What is the InChIKey of 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone?
The InChIKey is SKZSNWACUIRDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4S/c24-22-12-18(23(28)14-27)10-17-8-9-26(13-21(17)22)31(29,30)20-3-1-2-16(11-20)15-4-6-19(25)7-5-15/h1-7,10-12,27H,8-9,13-14H2.
What are the key properties of 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone?
1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone has a molecular weight of 459.93 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone is sourced from PubChem (CID 58147270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).