2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione

C19H21IN2O6S — CID 151673072

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(S(=O)(=O)CCCCCCI)c3C2=O)C(=O)N1
InChIInChI=1S/C19H21IN2O6S/c20-10-3-1-2-4-11-29(27,28)14-7-5-6-12-16(14)19(26)22(18(12)25)13-8-9-15(23)21-17(13)24/h5-7,13H,1-4,8-11H2,(H,21,23,24)
InChIKeyQYYRLOTZEOOEFO-UHFFFAOYSA-N
MW532.36 g/mol
LogP1.86
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione (PubChem CID 151673072) has the molecular formula C19H21IN2O6S and a molecular weight of 532.36 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione
PubChem CID151673072
Molecular FormulaC19H21IN2O6S
Molecular Weight532.36 g/mol
Exact Mass532.02
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(S(=O)(=O)CCCCCCI)c3C2=O)C(=O)N1
InChIInChI=1S/C19H21IN2O6S/c20-10-3-1-2-4-11-29(27,28)14-7-5-6-12-16(14)19(26)22(18(12)25)13-8-9-15(23)21-17(13)24/h5-7,13H,1-4,8-11H2,(H,21,23,24)
InChIKeyQYYRLOTZEOOEFO-UHFFFAOYSA-N
XLogP1.86
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(2-iodoethylsulfonyl)isoindole-1,3-dione
CID 152675638
10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyldecanoic acid
CID 151597791
13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid
CID 152564631
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]isoindole-1,3-dione
CID 153351794
2-(2,6-dioxopiperidin-3-yl)-4-methylsulfonylisoindole-1,3-dione
CID 150998829
2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-4-sulfonamide
CID 154689780
4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351708
3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonylethoxy]ethoxy]propanoic acid
CID 153351501
2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonylethoxy]ethoxy]acetic acid
CID 153351889
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione (CID 151673072) is 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(S(=O)(=O)CCCCCCI)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione?
The InChIKey is QYYRLOTZEOOEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O6S/c20-10-3-1-2-4-11-29(27,28)14-7-5-6-12-16(14)19(26)22(18(12)25)13-8-9-15(23)21-17(13)24/h5-7,13H,1-4,8-11H2,(H,21,23,24).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione has a molecular weight of 532.36 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-(6-iodohexylsulfonyl)isoindole-1,3-dione is sourced from PubChem (CID 151673072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).