3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C14H13BrN2O5S — CID 167342393

IUPAC3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESCS(=O)(=O)c1cc(Br)c2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H13BrN2O5S/c1-23(21,22)8-4-7-6-17(14(20)12(7)9(15)5-8)10-2-3-11(18)16-13(10)19/h4-5,10H,2-3,6H2,1H3,(H,16,18,19)
InChIKeyJXCCSBBBMQCIAT-UHFFFAOYSA-N
MW401.24 g/mol
LogP0.61
Rot. Bonds2

About 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 167342393) has the molecular formula C14H13BrN2O5S and a molecular weight of 401.24 g/mol. Its IUPAC name is 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID167342393
Molecular FormulaC14H13BrN2O5S
Molecular Weight401.24 g/mol
Exact Mass399.97
IUPAC Name3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESCS(=O)(=O)c1cc(Br)c2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H13BrN2O5S/c1-23(21,22)8-4-7-6-17(14(20)12(7)9(15)5-8)10-2-3-11(18)16-13(10)19/h4-5,10H,2-3,6H2,1H3,(H,16,18,19)
InChIKeyJXCCSBBBMQCIAT-UHFFFAOYSA-N
XLogP0.61
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-6-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342291
3-(5-bromo-4-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342219
3-(6-bromo-7-fluoro-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171641221
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]azanium
CID 163510675
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
5-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 167342093
3-(4-fluoro-7-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342570
3-[5-(dimethylamino)-4-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342441
3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871651
3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206397
3-(6-chloro-4-methoxy-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)piperidine-2,6-dione
CID 168992609
(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171069824

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 167342393) is 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is CS(=O)(=O)c1cc(Br)c2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is JXCCSBBBMQCIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O5S/c1-23(21,22)8-4-7-6-17(14(20)12(7)9(15)5-8)10-2-3-11(18)16-13(10)19/h4-5,10H,2-3,6H2,1H3,(H,16,18,19).
What are the key properties of 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 401.24 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 167342393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).