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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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).