3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H21ClFN5O5S — CID 169311384

IUPAC3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[C-]#[N+]c1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c(Cl)c1
InChIInChI=1S/C24H21ClFN5O5S/c1-27-15-2-4-21(17(25)11-15)37(35,36)30-8-6-29(7-9-30)20-10-14-13-31(24(34)16(14)12-18(20)26)19-3-5-22(32)28-23(19)33/h2,4,10-12,19H,3,5-9,13H2,(H,28,32,33)
InChIKeyUEOOSLGBDFRCNA-UHFFFAOYSA-N
MW545.98 g/mol
LogP2.30
Rot. Bonds4

About 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311384) has the molecular formula C24H21ClFN5O5S and a molecular weight of 545.98 g/mol. Its IUPAC name is 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311384
Molecular FormulaC24H21ClFN5O5S
Molecular Weight545.98 g/mol
Exact Mass545.09
IUPAC Name3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[C-]#[N+]c1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c(Cl)c1
InChIInChI=1S/C24H21ClFN5O5S/c1-27-15-2-4-21(17(25)11-15)37(35,36)30-8-6-29(7-9-30)20-10-14-13-31(24(34)16(14)12-18(20)26)19-3-5-22(32)28-23(19)33/h2,4,10-12,19H,3,5-9,13H2,(H,28,32,33)
InChIKeyUEOOSLGBDFRCNA-UHFFFAOYSA-N
XLogP2.30
TPSA111.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.98
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311732
3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311161
N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 169310359
3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310616
3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 140797643
3-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310969
3-[6-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309506
3-[5-fluoro-6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310239
3-[5-fluoro-6-[4-[(5-isocyano-1-methylpyrrol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311463
3-[5-fluoro-6-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310350
3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310071

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311384) is 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c(Cl)c1.
What is the InChIKey of 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UEOOSLGBDFRCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O5S/c1-27-15-2-4-21(17(25)11-15)37(35,36)30-8-6-29(7-9-30)20-10-14-13-31(24(34)16(14)12-18(20)26)19-3-5-22(32)28-23(19)33/h2,4,10-12,19H,3,5-9,13H2,(H,28,32,33).
What are the key properties of 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 545.98 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).