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

C28H31NO3S — CID 159892506

IUPAC3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
SMILESCc1ccc(CCC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C28H31NO3S/c1-19-9-11-23(12-10-19)13-14-27(30)26-17-24-7-5-6-8-25(24)18-29(26)33(31,32)28-21(3)15-20(2)16-22(28)4/h5-12,15-16,26H,13-14,17-18H2,1-4H3
InChIKeyUUBBZAGFAFDPRR-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.24
Rot. Bonds6

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

3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one (PubChem CID 159892506) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
PubChem CID159892506
Molecular FormulaC28H31NO3S
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC Name3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
SMILESCc1ccc(CCC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C28H31NO3S/c1-19-9-11-23(12-10-19)13-14-27(30)26-17-24-7-5-6-8-25(24)18-29(26)33(31,32)28-21(3)15-20(2)16-22(28)4/h5-12,15-16,26H,13-14,17-18H2,1-4H3
InChIKeyUUBBZAGFAFDPRR-UHFFFAOYSA-N
XLogP5.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one with MolForge

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Related Compounds

3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 161081578
3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 161221916
3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 158238918
(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
(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2384272
methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
CID 47080063
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one (CID 159892506) is 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one is Cc1ccc(CCC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The InChIKey is UUBBZAGFAFDPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3S/c1-19-9-11-23(12-10-19)13-14-27(30)26-17-24-7-5-6-8-25(24)18-29(26)33(31,32)28-21(3)15-20(2)16-22(28)4/h5-12,15-16,26H,13-14,17-18H2,1-4H3.
What are the key properties of 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one has a molecular weight of 461.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one is sourced from PubChem (CID 159892506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).