[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate

C28H26N2O6S — CID 1253126

IUPAC[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C28H26N2O6S/c1-18-12-14-29(15-13-18)37(34,35)25-16-20(11-10-19(25)2)28(33)36-22-7-5-6-21(17-22)30-26(31)23-8-3-4-9-24(23)27(30)32/h3-11,16-18H,12-15H2,1-2H3
InChIKeyBPTDDFGXJNOVMS-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.44
Rot. Bonds5

About [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate

[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 1253126) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID1253126
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C28H26N2O6S/c1-18-12-14-29(15-13-18)37(34,35)25-16-20(11-10-19(25)2)28(33)36-22-7-5-6-21(17-22)30-26(31)23-8-3-4-9-24(23)27(30)32/h3-11,16-18H,12-15H2,1-2H3
InChIKeyBPTDDFGXJNOVMS-UHFFFAOYSA-N
XLogP4.44
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-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

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 1253126) is [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is BPTDDFGXJNOVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-18-12-14-29(15-13-18)37(34,35)25-16-20(11-10-19(25)2)28(33)36-22-7-5-6-21(17-22)30-26(31)23-8-3-4-9-24(23)27(30)32/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 518.59 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 1253126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).