2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C20H17ClN2O5S — CID 90595027

IUPAC2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H17ClN2O5S/c21-13-5-7-14(8-6-13)29(27,28)15-11-22(12-15)18(24)9-10-23-19(25)16-3-1-2-4-17(16)20(23)26/h1-8,15H,9-12H2
InChIKeyVTVUAJFRMSEEMQ-UHFFFAOYSA-N
MW432.89 g/mol
LogP2.01
Rot. Bonds5

About 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 90595027) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID90595027
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H17ClN2O5S/c21-13-5-7-14(8-6-13)29(27,28)15-11-22(12-15)18(24)9-10-23-19(25)16-3-1-2-4-17(16)20(23)26/h1-8,15H,9-12H2
InChIKeyVTVUAJFRMSEEMQ-UHFFFAOYSA-N
XLogP2.01
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.01
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-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90595026
2-[3-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90587749
2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90593499
2-[6-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 90593040
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90589734
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
CID 90594938
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-cyclopentylsulfanylethanone
CID 71809508

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 90595027) is 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is VTVUAJFRMSEEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c21-13-5-7-14(8-6-13)29(27,28)15-11-22(12-15)18(24)9-10-23-19(25)16-3-1-2-4-17(16)20(23)26/h1-8,15H,9-12H2.
What are the key properties of 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 432.89 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 90595027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).