4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate

C23H24N2O6S — CID 2106979

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H24N2O6S/c26-21-19-7-1-2-8-20(19)22(27)25(21)15-5-6-16-31-23(28)17-9-11-18(12-10-17)32(29,30)24-13-3-4-14-24/h1-2,7-12H,3-6,13-16H2
InChIKeyCRJIDGQTQHNGMT-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.70
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate

4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2106979) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2106979
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H24N2O6S/c26-21-19-7-1-2-8-20(19)22(27)25(21)15-5-6-16-31-23(28)17-9-11-18(12-10-17)32(29,30)24-13-3-4-14-24/h1-2,7-12H,3-6,13-16H2
InChIKeyCRJIDGQTQHNGMT-UHFFFAOYSA-N
XLogP2.70
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2106979) is 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is CRJIDGQTQHNGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c26-21-19-7-1-2-8-20(19)22(27)25(21)15-5-6-16-31-23(28)17-9-11-18(12-10-17)32(29,30)24-13-3-4-14-24/h1-2,7-12H,3-6,13-16H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate?
4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 456.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2106979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).