3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione

C18H14ClNO4S — CID 3774662

IUPAC3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14ClNO4S/c19-11-1-4-13(5-2-11)25-16-10-17(21)20(18(16)22)12-3-6-14-15(9-12)24-8-7-23-14/h1-6,9,16H,7-8,10H2
InChIKeySLKJKZLTMZZARV-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.54
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione (PubChem CID 3774662) has the molecular formula C18H14ClNO4S and a molecular weight of 375.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
PubChem CID3774662
Molecular FormulaC18H14ClNO4S
Molecular Weight375.83 g/mol
Exact Mass375.03
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14ClNO4S/c19-11-1-4-13(5-2-11)25-16-10-17(21)20(18(16)22)12-3-6-14-15(9-12)24-8-7-23-14/h1-6,9,16H,7-8,10H2
InChIKeySLKJKZLTMZZARV-UHFFFAOYSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.54
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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
CID 2121892
3-[(2-Aminophenyl)thio]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 2731588
2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 666747
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)sulfanyl]pyrrolidine-2,5-dione
CID 2950696
N-Benzo[1,3]dioxol-5-yl-2-(4-chloro-phenylsulfanyl)-propionamide
CID 2896464
2-[(4-chlorophenyl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 777470
2-[(4-chlorophenyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2928663
Cambridge id 7172444
CID 2929090
2-[(4-chlorophenyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2824713
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9515116
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 17396909
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 24454983

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione (CID 3774662) is 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione is O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The InChIKey is SLKJKZLTMZZARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4S/c19-11-1-4-13(5-2-11)25-16-10-17(21)20(18(16)22)12-3-6-14-15(9-12)24-8-7-23-14/h1-6,9,16H,7-8,10H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione has a molecular weight of 375.83 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3774662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).