5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione

C27H33NO5S — CID 58145441

IUPAC5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1ccc(N2C(=O)c3ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc3C2=O)cc1
InChIInChI=1S/C27H33NO5S/c1-18(2)21-10-12-22(13-11-21)28-26(30)24-14-9-20(17-25(24)27(28)31)16-23(29)8-6-5-7-15-34(32,33)19(3)4/h9-14,17-19H,5-8,15-16H2,1-4H3
InChIKeyFTVPUAQMKHBCFV-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.11
Rot. Bonds11

About 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione

5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione (PubChem CID 58145441) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
PubChem CID58145441
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Name5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1ccc(N2C(=O)c3ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc3C2=O)cc1
InChIInChI=1S/C27H33NO5S/c1-18(2)21-10-12-22(13-11-21)28-26(30)24-14-9-20(17-25(24)27(28)31)16-23(29)8-6-5-7-15-34(32,33)19(3)4/h9-14,17-19H,5-8,15-16H2,1-4H3
InChIKeyFTVPUAQMKHBCFV-UHFFFAOYSA-N
XLogP5.11
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58144723
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144729
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]-2-phenylisoindole-1,3-dione;6-(7-tert-butylsulfonyl-2-oxoheptyl)chromen-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-phenylisoindole-1,3-dione;2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;6-(2-oxo-7-propan-2-ylsulfonylheptyl)chromen-2-one;6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-phenylisoindole-1,3-dione
CID 160686719
N-[2-(4-butan-2-ylphenyl)-1,3-dioxoisoindol-5-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629318
1-[4-(2,3-dimethylcyclohexyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-(3,5-dimethylcyclohexyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one;5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 159931654
N-methyl-2-[3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindol-5-yl]-N-propan-2-ylacetamide
CID 149484178
2-[4-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 64794337

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione (CID 58145441) is 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione is CC(C)c1ccc(N2C(=O)c3ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc3C2=O)cc1.
What is the InChIKey of 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The InChIKey is FTVPUAQMKHBCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-18(2)21-10-12-22(13-11-21)28-26(30)24-14-9-20(17-25(24)27(28)31)16-23(29)8-6-5-7-15-34(32,33)19(3)4/h9-14,17-19H,5-8,15-16H2,1-4H3.
What are the key properties of 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione has a molecular weight of 483.63 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 58145441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).