5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione

C20H27NO5S — CID 58145164

IUPAC5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc2C1=O
InChIInChI=1S/C20H27NO5S/c1-20(2,3)27(25,26)11-7-5-6-8-15(22)12-14-9-10-16-17(13-14)19(24)21(4)18(16)23/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyKFPYHWIAGXTOGS-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.80
Rot. Bonds8

About 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione

5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione (PubChem CID 58145164) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
PubChem CID58145164
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc2C1=O
InChIInChI=1S/C20H27NO5S/c1-20(2,3)27(25,26)11-7-5-6-8-15(22)12-14-9-10-16-17(13-14)19(24)21(4)18(16)23/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyKFPYHWIAGXTOGS-UHFFFAOYSA-N
XLogP2.80
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.80
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

2-Phthalimidoethanesulfonyl chloride
CID 308739
PIMS(O2)M (N-methylsulfonylmethyl phtalimide)
CID 99990161
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide
CID 90684319
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]butanamide
CID 90684328
2-Phthalimidoethanesulfonamide
CID 96092
2-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 16283461
4-[2-(5-Methyl-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 137644957
Ethanethiol, 2-phthalimido-, acetate (ester)
CID 120998
4-Phthalimido-butane-1-sulfonyl chloride
CID 21182068
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butane-2-sulfonyl chloride
CID 134882415
2-[(1,1-Dioxo-2,5-dihydrothiophen-3-yl)methyl]isoindole-1,3-dione
CID 657965
2-(1,3-Dioxoisoindol-2-yl)ethyl octane-1-sulfonate
CID 15981414

Frequently Asked Questions

What is the IUPAC name of 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione?
The IUPAC name of 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione (CID 58145164) is 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc2C1=O.
What is the InChIKey of 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione?
The InChIKey is KFPYHWIAGXTOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-20(2,3)27(25,26)11-7-5-6-8-15(22)12-14-9-10-16-17(13-14)19(24)21(4)18(16)23/h9-10,13H,5-8,11-12H2,1-4H3.
What are the key properties of 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione?
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione has a molecular weight of 393.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58145164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).