3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one

C27H28FNO3S — CID 158238918

IUPAC3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)CCc2ccccc2F)c(C)c1
InChIInChI=1S/C27H28FNO3S/c1-18-14-19(2)27(20(3)15-18)33(31,32)29-17-23-10-5-4-9-22(23)16-25(29)26(30)13-12-21-8-6-7-11-24(21)28/h4-11,14-15,25H,12-13,16-17H2,1-3H3
InChIKeyVGOGOLYAMOMRNU-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.07
Rot. Bonds6

About 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one

3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one (PubChem CID 158238918) has the molecular formula C27H28FNO3S and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
PubChem CID158238918
Molecular FormulaC27H28FNO3S
Molecular Weight465.59 g/mol
Exact Mass465.18
IUPAC Name3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)CCc2ccccc2F)c(C)c1
InChIInChI=1S/C27H28FNO3S/c1-18-14-19(2)27(20(3)15-18)33(31,32)29-17-23-10-5-4-9-22(23)16-25(29)26(30)13-12-21-8-6-7-11-24(21)28/h4-11,14-15,25H,12-13,16-17H2,1-3H3
InChIKeyVGOGOLYAMOMRNU-UHFFFAOYSA-N
XLogP5.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 159892506
3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 161221916
3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 161081578
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2384272
(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2415548
methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 155157670
(3R)-2-(benzenesulfonyl)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484646
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2406054
(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one (CID 158238918) is 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one is Cc1cc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)CCc2ccccc2F)c(C)c1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The InChIKey is VGOGOLYAMOMRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3S/c1-18-14-19(2)27(20(3)15-18)33(31,32)29-17-23-10-5-4-9-22(23)16-25(29)26(30)13-12-21-8-6-7-11-24(21)28/h4-11,14-15,25H,12-13,16-17H2,1-3H3.
What are the key properties of 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one has a molecular weight of 465.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one is sourced from PubChem (CID 158238918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).