2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione

C21H19ClN2O5S — CID 121192913

IUPAC2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C21H19ClN2O5S/c22-17-8-4-3-7-16(17)18-9-10-23(11-12-30(18,28)29)19(25)13-24-20(26)14-5-1-2-6-15(14)21(24)27/h1-8,18H,9-13H2
InChIKeyXYMSTBOHECAUSE-UHFFFAOYSA-N
MW446.91 g/mol
LogP2.32
Rot. Bonds3

About 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 121192913) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID121192913
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C21H19ClN2O5S/c22-17-8-4-3-7-16(17)18-9-10-23(11-12-30(18,28)29)19(25)13-24-20(26)14-5-1-2-6-15(14)21(24)27/h1-8,18H,9-13H2
InChIKeyXYMSTBOHECAUSE-UHFFFAOYSA-N
XLogP2.32
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 52.32
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-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 121191951
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839
1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one
CID 121193075
5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192722
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104458
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
CID 121192970
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2738645
2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110667092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione (CID 121192913) is 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is XYMSTBOHECAUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c22-17-8-4-3-7-16(17)18-9-10-23(11-12-30(18,28)29)19(25)13-24-20(26)14-5-1-2-6-15(14)21(24)27/h1-8,18H,9-13H2.
What are the key properties of 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 446.91 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 121192913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).