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

C21H19ClN2O5S — CID 90595026

IUPAC2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H19ClN2O5S/c22-14-7-9-15(10-8-14)30(28,29)16-12-23(13-16)19(25)6-3-11-24-20(26)17-4-1-2-5-18(17)21(24)27/h1-2,4-5,7-10,16H,3,6,11-13H2
InChIKeyVWYLQKCVPAHADM-UHFFFAOYSA-N
MW446.91 g/mol
LogP2.40
Rot. Bonds6

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

2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 90595026) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID90595026
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H19ClN2O5S/c22-14-7-9-15(10-8-14)30(28,29)16-12-23(13-16)19(25)6-3-11-24-20(26)17-4-1-2-5-18(17)21(24)27/h1-2,4-5,7-10,16H,3,6,11-13H2
InChIKeyVWYLQKCVPAHADM-UHFFFAOYSA-N
XLogP2.40
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 52.40
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-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90595027
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-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90593499
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90591485
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180
2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90589734
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110294886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 90595026) is 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is VWYLQKCVPAHADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c22-14-7-9-15(10-8-14)30(28,29)16-12-23(13-16)19(25)6-3-11-24-20(26)17-4-1-2-5-18(17)21(24)27/h1-2,4-5,7-10,16H,3,6,11-13H2.
What are the key properties of 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 446.91 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 90595026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).