2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione

C15H19NO4S — CID 163975331

IUPAC2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H19NO4S/c1-15(2,3)21(19,20)10-6-9-16-13(17)11-7-4-5-8-12(11)14(16)18/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeySTPIBPYTSPTMPH-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.89
Rot. Bonds4

About 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione

2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione (PubChem CID 163975331) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
PubChem CID163975331
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H19NO4S/c1-15(2,3)21(19,20)10-6-9-16-13(17)11-7-4-5-8-12(11)14(16)18/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeySTPIBPYTSPTMPH-UHFFFAOYSA-N
XLogP1.89
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
3-(1,3-dioxoisoindol-2-yl)-N,N-dimethylpropane-1-sulfonamide
CID 19261658
N-(2-amino-2-methylpropyl)-3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonamide
CID 120711592
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride
CID 146599056
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
CID 110504539
2-(1,3-dioxoisoindol-2-yl)-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 110287773
5-(1,3-dioxoisoindol-2-yl)pentane-1-sulfonyl chloride;thiohydroxylamine
CID 145227537

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione (CID 163975331) is 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione is CC(C)(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione?
The InChIKey is STPIBPYTSPTMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-15(2,3)21(19,20)10-6-9-16-13(17)11-7-4-5-8-12(11)14(16)18/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione?
2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione has a molecular weight of 309.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 163975331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).