(1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C22H21N3O7S — CID 4855721

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCN3C(=O)c4ccccc4C3=O)c2)CC1
InChIInChI=1S/C22H21N3O7S/c1-15(26)23-9-11-24(12-10-23)33(30,31)17-6-4-5-16(13-17)22(29)32-14-25-20(27)18-7-2-3-8-19(18)21(25)28/h2-8,13H,9-12,14H2,1H3
InChIKeyYEIWKQCOPWHBJC-UHFFFAOYSA-N
MW471.49 g/mol
LogP0.95
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

(1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 4855721) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID4855721
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCN3C(=O)c4ccccc4C3=O)c2)CC1
InChIInChI=1S/C22H21N3O7S/c1-15(26)23-9-11-24(12-10-23)33(30,31)17-6-4-5-16(13-17)22(29)32-14-25-20(27)18-7-2-3-8-19(18)21(25)28/h2-8,13H,9-12,14H2,1H3
InChIKeyYEIWKQCOPWHBJC-UHFFFAOYSA-N
XLogP0.95
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzenecarboxylate
CID 3732922
methyl 4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzoate
CID 4916052
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2394619
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478441
2-[3-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2550597
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
Methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate
CID 155807954
Methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate
CID 155814243
2-{4-[3-(Trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl}benzoic acid
CID 2119257
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
2-(1,3-Dioxoisoindol-2-yl)ethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2096970
4-(1,3-Dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2106979

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 4855721) is (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCN3C(=O)c4ccccc4C3=O)c2)CC1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is YEIWKQCOPWHBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-15(26)23-9-11-24(12-10-23)33(30,31)17-6-4-5-16(13-17)22(29)32-14-25-20(27)18-7-2-3-8-19(18)21(25)28/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
(1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 471.49 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4855721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).