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

C27H28FNO3S — CID 161221916

IUPAC3-(3-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)CCc2cccc(F)c2)c(C)c1
InChIInChI=1S/C27H28FNO3S/c1-18-13-19(2)27(20(3)14-18)33(31,32)29-17-23-9-5-4-8-22(23)16-25(29)26(30)12-11-21-7-6-10-24(28)15-21/h4-10,13-15,25H,11-12,16-17H2,1-3H3
InChIKeyUXPXINZUFIKUGH-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.07
Rot. Bonds6

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

3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one (PubChem CID 161221916) has the molecular formula C27H28FNO3S and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
PubChem CID161221916
Molecular FormulaC27H28FNO3S
Molecular Weight465.59 g/mol
Exact Mass465.18
IUPAC Name3-(3-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)CCc2cccc(F)c2)c(C)c1
InChIInChI=1S/C27H28FNO3S/c1-18-13-19(2)27(20(3)14-18)33(31,32)29-17-23-9-5-4-8-22(23)16-25(29)26(30)12-11-21-7-6-10-24(28)15-21/h4-10,13-15,25H,11-12,16-17H2,1-3H3
InChIKeyUXPXINZUFIKUGH-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-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 158238918
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
methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 155157670
methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42942224
N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 145426086
(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one (CID 161221916) is 3-(3-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-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The canonical SMILES for 3-(3-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)CCc2cccc(F)c2)c(C)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The InChIKey is UXPXINZUFIKUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3S/c1-18-13-19(2)27(20(3)14-18)33(31,32)29-17-23-9-5-4-8-22(23)16-25(29)26(30)12-11-21-7-6-10-24(28)15-21/h4-10,13-15,25H,11-12,16-17H2,1-3H3.
What are the key properties of 3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
3-(3-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-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one is sourced from PubChem (CID 161221916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).