5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione

C13H16N2O4S — CID 106724648

IUPAC5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)CCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C13H16N2O4S/c1-8(2)20(18,19)6-5-15-12(16)10-4-3-9(14)7-11(10)13(15)17/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyBKAQDXMQUYAYQR-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.69
Rot. Bonds4

About 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione

5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione (PubChem CID 106724648) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione
PubChem CID106724648
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)CCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C13H16N2O4S/c1-8(2)20(18,19)6-5-15-12(16)10-4-3-9(14)7-11(10)13(15)17/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyBKAQDXMQUYAYQR-UHFFFAOYSA-N
XLogP0.69
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[2-[methyl(propan-2-yl)amino]ethyl]isoindole-1,3-dione
CID 62640881
5-amino-2-(2-aminoethyl)isoindole-1,3-dione
CID 82506823
5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione
CID 61484040
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
3-(5-amino-1,3-dioxoisoindol-2-yl)-N-propan-2-ylpropanamide
CID 62623411
5-amino-2-[(dimethylamino)methyl]isoindole-1,3-dione
CID 21307299
5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione
CID 103033677
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
CID 63330270
6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724688
5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
CID 106726035
7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
CID 106726073

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione (CID 106724648) is 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione is CC(C)S(=O)(=O)CCN1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione?
The InChIKey is BKAQDXMQUYAYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(2)20(18,19)6-5-15-12(16)10-4-3-9(14)7-11(10)13(15)17/h3-4,7-8H,5-6,14H2,1-2H3.
What are the key properties of 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione?
5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione has a molecular weight of 296.35 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione is sourced from PubChem (CID 106724648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).