6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one

C12H16N2O3S — CID 106729407

IUPAC6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one
SMILESCCS(=O)(=O)CCN1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C12H16N2O3S/c1-2-18(16,17)6-5-14-8-9-3-4-10(13)7-11(9)12(14)15/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyWGNMZRNHTXVNEJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.66
Rot. Bonds4

About 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one

6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one (PubChem CID 106729407) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one
PubChem CID106729407
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one
SMILESCCS(=O)(=O)CCN1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C12H16N2O3S/c1-2-18(16,17)6-5-14-8-9-3-4-10(13)7-11(9)12(14)15/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyWGNMZRNHTXVNEJ-UHFFFAOYSA-N
XLogP0.66
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one?
The IUPAC name of 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one (CID 106729407) is 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one is CCS(=O)(=O)CCN1Cc2ccc(N)cc2C1=O.
What is the InChIKey of 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one?
The InChIKey is WGNMZRNHTXVNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-18(16,17)6-5-14-8-9-3-4-10(13)7-11(9)12(14)15/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one?
6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one has a molecular weight of 268.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 106729407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).