N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide

C25H26FN5O6S — CID 169310359

IUPACN-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1
InChIInChI=1S/C25H26FN5O6S/c1-15(32)27-17-2-4-18(5-3-17)38(36,37)30-10-8-29(9-11-30)22-12-16-14-31(25(35)19(16)13-20(22)26)21-6-7-23(33)28-24(21)34/h2-5,12-13,21H,6-11,14H2,1H3,(H,27,32)(H,28,33,34)
InChIKeyVYDBNZRGCBREFC-UHFFFAOYSA-N
MW543.58 g/mol
LogP1.06
Rot. Bonds5

About N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 169310359) has the molecular formula C25H26FN5O6S and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID169310359
Molecular FormulaC25H26FN5O6S
Molecular Weight543.58 g/mol
Exact Mass543.16
IUPAC NameN-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1
InChIInChI=1S/C25H26FN5O6S/c1-15(32)27-17-2-4-18(5-3-17)38(36,37)30-10-8-29(9-11-30)22-12-16-14-31(25(35)19(16)13-20(22)26)21-6-7-23(33)28-24(21)34/h2-5,12-13,21H,6-11,14H2,1H3,(H,27,32)(H,28,33,34)
InChIKeyVYDBNZRGCBREFC-UHFFFAOYSA-N
XLogP1.06
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311732
3-[6-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309506
4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide
CID 169311218
3-[6-[4-(2-chloro-4-isocyanophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311384
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-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
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-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310586
3-[5-fluoro-6-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170006940
3-[5-fluoro-6-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310439
tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate
CID 155640156

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 169310359) is N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is VYDBNZRGCBREFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O6S/c1-15(32)27-17-2-4-18(5-3-17)38(36,37)30-10-8-29(9-11-30)22-12-16-14-31(25(35)19(16)13-20(22)26)21-6-7-23(33)28-24(21)34/h2-5,12-13,21H,6-11,14H2,1H3,(H,27,32)(H,28,33,34).
What are the key properties of N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 543.58 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 169310359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).