3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H19FN2O5S — CID 167604449

IUPAC3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(F)c(S(=O)(=O)Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C21H19FN2O5S/c1-12-2-5-16(22)18(8-12)30(28,29)11-13-3-4-14-10-24(21(27)15(14)9-13)17-6-7-19(25)23-20(17)26/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,23,25,26)
InChIKeyKENNTIAKGFLNMG-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.87
Rot. Bonds4

About 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167604449) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167604449
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Name3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(F)c(S(=O)(=O)Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C21H19FN2O5S/c1-12-2-5-16(22)18(8-12)30(28,29)11-13-3-4-14-10-24(21(27)15(14)9-13)17-6-7-19(25)23-20(17)26/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,23,25,26)
InChIKeyKENNTIAKGFLNMG-UHFFFAOYSA-N
XLogP1.87
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167543714
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate
CID 169092376
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
3-[5-[[azetidin-3-yl(cyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716963
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938613
3-[5-[[3-aminopropyl(ethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737014
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202
3-[5-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729954

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167604449) is 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(F)c(S(=O)(=O)Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1.
What is the InChIKey of 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KENNTIAKGFLNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c1-12-2-5-16(22)18(8-12)30(28,29)11-13-3-4-14-10-24(21(27)15(14)9-13)17-6-7-19(25)23-20(17)26/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,23,25,26).
What are the key properties of 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 430.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167604449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).