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

C21H20N2O6S — CID 90593499

IUPAC2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)C2)cc1
InChIInChI=1S/C21H20N2O6S/c1-29-14-6-8-15(9-7-14)30(27,28)16-12-22(13-16)19(24)10-11-23-20(25)17-4-2-3-5-18(17)21(23)26/h2-9,16H,10-13H2,1H3
InChIKeyGAOXDECULOTXHN-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.37
Rot. Bonds6

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

2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 90593499) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID90593499
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)C2)cc1
InChIInChI=1S/C21H20N2O6S/c1-29-14-6-8-15(9-7-14)30(27,28)16-12-22(13-16)19(24)10-11-23-20(25)17-4-2-3-5-18(17)21(23)26/h2-9,16H,10-13H2,1H3
InChIKeyGAOXDECULOTXHN-UHFFFAOYSA-N
XLogP1.37
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90595027
2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90595026
2-[6-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 90593040
2-[3-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90587749
2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90589734
3-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593415
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 90593284
2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
CID 90593513
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
acridin-9-yl-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593374
N-[6-(1,3-dioxoisoindol-2-yl)hexyl]-4-methoxybenzenesulfonamide
CID 168878182

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 90593499) is 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is COc1ccc(S(=O)(=O)C2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)C2)cc1.
What is the InChIKey of 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is GAOXDECULOTXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-29-14-6-8-15(9-7-14)30(27,28)16-12-22(13-16)19(24)10-11-23-20(25)17-4-2-3-5-18(17)21(23)26/h2-9,16H,10-13H2,1H3.
What are the key properties of 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 428.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 90593499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).