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

C29H31NO4S — CID 161081578

IUPAC3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
SMILESCC(=O)c1ccc(CCC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C29H31NO4S/c1-19-15-20(2)29(21(3)16-19)35(33,34)30-18-26-8-6-5-7-25(26)17-27(30)28(32)14-11-23-9-12-24(13-10-23)22(4)31/h5-10,12-13,15-16,27H,11,14,17-18H2,1-4H3
InChIKeyBHSPCHSHKLRLGP-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.13
Rot. Bonds7

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

3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one (PubChem CID 161081578) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
PubChem CID161081578
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
SMILESCC(=O)c1ccc(CCC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C29H31NO4S/c1-19-15-20(2)29(21(3)16-19)35(33,34)30-18-26-8-6-5-7-25(26)17-27(30)28(32)14-11-23-9-12-24(13-10-23)22(4)31/h5-10,12-13,15-16,27H,11,14,17-18H2,1-4H3
InChIKeyBHSPCHSHKLRLGP-UHFFFAOYSA-N
XLogP5.13
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-acetylphenyl)-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-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-(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
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599319
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide
CID 67455685

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The IUPAC name of 3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one (CID 161081578) is 3-(4-acetylphenyl)-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-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The canonical SMILES for 3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one is CC(=O)c1ccc(CCC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
The InChIKey is BHSPCHSHKLRLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-19-15-20(2)29(21(3)16-19)35(33,34)30-18-26-8-6-5-7-25(26)17-27(30)28(32)14-11-23-9-12-24(13-10-23)22(4)31/h5-10,12-13,15-16,27H,11,14,17-18H2,1-4H3.
What are the key properties of 3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one?
3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one has a molecular weight of 489.64 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one is sourced from PubChem (CID 161081578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).