2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C21H19Cl2N3O5S — CID 55337844

IUPAC2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19Cl2N3O5S/c1-13(26-20(28)14-5-2-3-6-15(14)21(26)29)19(27)24-9-11-25(12-10-24)32(30,31)18-16(22)7-4-8-17(18)23/h2-8,13H,9-12H2,1H3
InChIKeyFCQCFJFKFYVGIM-UHFFFAOYSA-N
MW496.37 g/mol
LogP2.51
Rot. Bonds4

About 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 55337844) has the molecular formula C21H19Cl2N3O5S and a molecular weight of 496.37 g/mol. Its IUPAC name is 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID55337844
Molecular FormulaC21H19Cl2N3O5S
Molecular Weight496.37 g/mol
Exact Mass495.04
IUPAC Name2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19Cl2N3O5S/c1-13(26-20(28)14-5-2-3-6-15(14)21(26)29)19(27)24-9-11-25(12-10-24)32(30,31)18-16(22)7-4-8-17(18)23/h2-8,13H,9-12H2,1H3
InChIKeyFCQCFJFKFYVGIM-UHFFFAOYSA-N
XLogP2.51
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 52.51
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-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 17440483
2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 45354210
2-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 1240265
2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7470831
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55339490
2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
2-[(2R)-1-[13-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7073934
2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one
CID 40952431
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 55702670
8-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494007
(2R)-2-amino-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119269678

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 55337844) is 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is FCQCFJFKFYVGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5S/c1-13(26-20(28)14-5-2-3-6-15(14)21(26)29)19(27)24-9-11-25(12-10-24)32(30,31)18-16(22)7-4-8-17(18)23/h2-8,13H,9-12H2,1H3.
What are the key properties of 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 496.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 55337844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).