2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

C23H23F2N3O5S — CID 55341656

IUPAC2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23F2N3O5S/c1-14(2)20(28-21(29)16-5-3-4-6-17(16)22(28)30)23(31)26-9-11-27(12-10-26)34(32,33)15-7-8-18(24)19(25)13-15/h3-8,13-14,20H,9-12H2,1-2H3
InChIKeyXEHANZHDYGNHPC-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.12
Rot. Bonds5

About 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 55341656) has the molecular formula C23H23F2N3O5S and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID55341656
Molecular FormulaC23H23F2N3O5S
Molecular Weight491.52 g/mol
Exact Mass491.13
IUPAC Name2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23F2N3O5S/c1-14(2)20(28-21(29)16-5-3-4-6-17(16)22(28)30)23(31)26-9-11-27(12-10-26)34(32,33)15-7-8-18(24)19(25)13-15/h3-8,13-14,20H,9-12H2,1-2H3
InChIKeyXEHANZHDYGNHPC-UHFFFAOYSA-N
XLogP2.12
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55344219
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55811284
2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one
CID 40952431
2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 56534036
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 3340600
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 26869912
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 55341656) is 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is CC(C)C(C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is XEHANZHDYGNHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O5S/c1-14(2)20(28-21(29)16-5-3-4-6-17(16)22(28)30)23(31)26-9-11-27(12-10-26)34(32,33)15-7-8-18(24)19(25)13-15/h3-8,13-14,20H,9-12H2,1-2H3.
What are the key properties of 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 491.52 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 55341656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).