6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate

C26H29N3O7S — CID 162512411

IUPAC6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C26H29N3O7S/c1-17-6-9-19(10-7-17)37(34,35)36-15-5-3-2-4-14-27-18-8-11-20-21(16-18)26(33)29(25(20)32)22-12-13-23(30)28-24(22)31/h6-11,16,22,27H,2-5,12-15H2,1H3,(H,28,30,31)
InChIKeyBEPGXPRJVFPEMV-UHFFFAOYSA-N
MW527.60 g/mol
LogP2.77
Rot. Bonds11

About 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate

6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate (PubChem CID 162512411) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate
PubChem CID162512411
Molecular FormulaC26H29N3O7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Name6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C26H29N3O7S/c1-17-6-9-19(10-7-17)37(34,35)36-15-5-3-2-4-14-27-18-8-11-20-21(16-18)26(33)29(25(20)32)22-12-13-23(30)28-24(22)31/h6-11,16,22,27H,2-5,12-15H2,1H3,(H,28,30,31)
InChIKeyBEPGXPRJVFPEMV-UHFFFAOYSA-N
XLogP2.77
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate 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

5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate
CID 166545616
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexoxy thiohypoiodite
CID 169150145
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048
5-(5-aminopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138562610
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
CID 171566923
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
5-(3-aminopropylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150134441
2-(2,6-dioxopiperidin-3-yl)-5-[2-(2-propoxyethoxy)ethylamino]isoindole-1,3-dione
CID 155177661

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate (CID 162512411) is 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate?
The InChIKey is BEPGXPRJVFPEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-17-6-9-19(10-7-17)37(34,35)36-15-5-3-2-4-14-27-18-8-11-20-21(16-18)26(33)29(25(20)32)22-12-13-23(30)28-24(22)31/h6-11,16,22,27H,2-5,12-15H2,1H3,(H,28,30,31).
What are the key properties of 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate?
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate has a molecular weight of 527.60 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162512411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).